CID 497073

Chembl1790316

Structural Information

Molecular Formula
C34H50N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CC(C)C
InChI
InChI=1S/C34H50N8O6/c1-6-22(4)30(34(48)36-17-24-11-8-7-9-12-24)41-33(47)27-13-10-14-42(27)29(44)19-37-31(45)23(5)39-32(46)26(16-25-18-35-20-38-25)40-28(43)15-21(2)3/h7-9,11-12,18,20-23,26-27,30H,6,10,13-17,19H2,1-5H3,(H,35,38)(H,36,48)(H,37,45)(H,39,46)(H,40,43)(H,41,47)/t22-,23-,26-,27-,30-/m0/s1
InChIKey
UJCPZSLFPDBYMS-NTHTWLDHSA-N
Compound name
(2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3853 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.39258 251.4
[M+Na]+ 689.37452 253.0
[M-H]- 665.37802 251.8
[M+NH4]+ 684.41912 253.7
[M+K]+ 705.34846 250.4
[M+H-H2O]+ 649.38256 242.3
[M+HCOO]- 711.38350 254.5
[M+CH3COO]- 725.39915 282.8
[M+Na-2H]- 687.35997 271.1
[M]+ 666.38475 286.8
[M]- 666.38585 286.8
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.