CID 5493631

Chembl1793897

Structural Information

Molecular Formula
C32H50N10O8
SMILES
C[C@@H](C(=O)N)NC(=O)C1(CCCC1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C32H50N10O8/c1-17(2)25(39-20(5)43)30(49)40-22(13-21-14-34-16-36-21)28(47)37-19(4)27(46)35-15-24(44)42-12-8-9-23(42)29(48)41-32(10-6-7-11-32)31(50)38-18(3)26(33)45/h14,16-19,22-23,25H,6-13,15H2,1-5H3,(H2,33,45)(H,34,36)(H,35,46)(H,37,47)(H,38,50)(H,39,43)(H,40,49)(H,41,48)/t18-,19-,22-,23-,25-/m0/s1
InChIKey
YHDALKZPBBZCRM-DYJOPPPLSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[1-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.3813 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38858 250.2
[M+Na]+ 725.37052 248.4
[M-H]- 701.37402 251.7
[M+NH4]+ 720.41512 251.9
[M+K]+ 741.34446 252.3
[M+H-H2O]+ 685.37856 226.9
[M+HCOO]- 747.37950 252.5
[M+CH3COO]- 761.39515 255.5
[M+Na-2H]- 723.35597 271.7
[M]+ 702.38075 283.2
[M]- 702.38185 283.2
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.