CID 16073018

Kkkklvlpflffv

Structural Information

Molecular Formula
C84H135N17O14
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C84H135N17O14/c1-51(2)45-63(76(106)95-65(48-56-29-14-11-15-30-56)77(107)96-67(50-58-33-18-13-19-34-58)80(110)100-71(55(9)10)84(114)115)94-78(108)66(49-57-31-16-12-17-32-57)97-81(111)69-39-28-44-101(69)83(113)68(47-53(5)6)98-82(112)70(54(7)8)99-79(109)64(46-52(3)4)93-75(105)62(38-23-27-43-88)92-74(104)61(37-22-26-42-87)91-73(103)60(36-21-25-41-86)90-72(102)59(89)35-20-24-40-85/h11-19,29-34,51-55,59-71H,20-28,35-50,85-89H2,1-10H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,108)(H,95,106)(H,96,107)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,114,115)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
DDYJCGUDCIHMLS-ZIUWDTJJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1606.0375 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1607.0448 404.1
[M+Na]+ 1629.0267 390.5
[M-H]- 1605.0302 413.6
[M+NH4]+ 1624.0713 401.4
[M+K]+ 1645.0007 391.7
[M+H-H2O]+ 1589.0348 371.3
[M+HCOO]- 1651.0357 397.6
[M+CH3COO]- 1665.0514 395.9
[M+Na-2H]- 1627.0122 448.9
[M]+ 1606.0370 420.4
[M]- 1606.0380 420.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.