CID 71597665

Mkkllkkllkkllm

Structural Information

Molecular Formula
C82H158N20O15S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C82H158N20O15S2/c1-49(2)43-63(100-79(113)66(46-52(7)8)97-73(107)59(30-18-24-38-86)91-70(104)56(27-15-21-35-83)90-69(103)55(89)33-41-118-13)76(110)94-57(28-16-22-36-84)71(105)92-60(31-19-25-39-87)74(108)98-67(47-53(9)10)80(114)101-64(44-50(3)4)77(111)95-58(29-17-23-37-85)72(106)93-61(32-20-26-40-88)75(109)99-68(48-54(11)12)81(115)102-65(45-51(5)6)78(112)96-62(82(116)117)34-42-119-14/h49-68H,15-48,83-89H2,1-14H3,(H,90,103)(H,91,104)(H,92,105)(H,93,106)(H,94,110)(H,95,111)(H,96,112)(H,97,107)(H,98,108)(H,99,109)(H,100,113)(H,101,114)(H,102,115)(H,116,117)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
InChIKey
SBGBLQQLXMFBDA-VGTZBDPTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1727.1656 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1728.1729 421.5
[M+Na]+ 1750.1548 404.5
[M-H]- 1726.1583 428.4
[M+NH4]+ 1745.1994 416.0
[M+K]+ 1766.1288 405.3
[M+H-H2O]+ 1710.1629 394.1
[M+HCOO]- 1772.1638 411.6
[M+CH3COO]- 1786.1795 409.3
[M+Na-2H]- 1748.1403 462.4
[M]+ 1727.1651 417.9
[M]- 1727.1661 417.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.