CID 71459731

Chembl2207235

Structural Information

Molecular Formula
C29H48N8O7
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C29H48N8O7/c1-5-17(4)24(29(44)35-20-8-6-7-11-32-26(20)41)37-27(42)21(9-10-23(38)39)34-28(43)22(13-18-14-31-15-33-18)36-25(40)19(30)12-16(2)3/h14-17,19-22,24H,5-13,30H2,1-4H3,(H,31,33)(H,32,41)(H,34,43)(H,35,44)(H,36,40)(H,37,42)(H,38,39)/t17-,19-,20-,21+,22-,24+/m0/s1
InChIKey
VVFCWXDMIUWDEC-ANUWOGMRSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.3646 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.37188 236.5
[M+Na]+ 643.35382 229.3
[M-H]- 619.35732 230.7
[M+NH4]+ 638.39842 233.5
[M+K]+ 659.32776 218.6
[M+H-H2O]+ 603.36186 210.6
[M+HCOO]- 665.36280 234.9
[M+CH3COO]- 679.37845 270.1
[M+Na-2H]- 641.33927 254.8
[M]+ 620.36405 260.0
[M]- 620.36515 260.0
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.