CID 71598155

Ckkllkkllkkll

Structural Information

Molecular Formula
C75H145N19O14S
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)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N
InChI
InChI=1S/C75H145N19O14S/c1-44(2)37-57(92-72(104)59(39-46(5)6)89-67(99)54(28-16-22-34-79)84-64(96)51(25-13-19-31-76)83-63(95)50(82)43-109)70(102)87-52(26-14-20-32-77)65(97)85-55(29-17-23-35-80)68(100)90-60(40-47(7)8)73(105)93-58(38-45(3)4)71(103)88-53(27-15-21-33-78)66(98)86-56(30-18-24-36-81)69(101)91-61(41-48(9)10)74(106)94-62(75(107)108)42-49(11)12/h44-62,109H,13-43,76-82H2,1-12H3,(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,89,99)(H,90,100)(H,91,101)(H,92,104)(H,93,105)(H,94,106)(H,107,108)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
InChIKey
VJSCCFUQECHPRV-KFYGWLNDSA-N
Compound name
(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-[[(2R)-2-amino-3-sulfanylpropanoyl]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-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1568.0939 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1569.1012 400.6
[M+Na]+ 1591.0831 383.3
[M-H]- 1567.0866 407.5
[M+NH4]+ 1586.1277 395.6
[M+K]+ 1607.0571 385.2
[M+H-H2O]+ 1551.0912 372.7
[M+HCOO]- 1613.0921 391.8
[M+CH3COO]- 1627.1078 390.1
[M+Na-2H]- 1589.0686 444.7
[M]+ 1568.0934 401.7
[M]- 1568.0944 401.7
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.