CID 3010530

Chembl182854

Structural Information

Molecular Formula
C34H53N9O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)CC5=NNN=N5
InChI
InChI=1S/C34H53N9O6/c1-5-10-23(28(45)32(48)35-21-15-16-21)36-31(47)27-22-14-9-13-20(22)18-43(27)33(49)29(34(2,3)4)38-30(46)26(19-11-7-6-8-12-19)37-25(44)17-24-39-41-42-40-24/h19-23,26-27,29H,5-18H2,1-4H3,(H,35,48)(H,36,47)(H,37,44)(H,38,46)(H,39,40,41,42)/t20?,22?,23?,26-,27-,29+/m0/s1
InChIKey
WTPASGXFZGYHCW-BZYZTYLLSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

683.41187 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.41915 231.3
[M+Na]+ 706.40109 234.5
[M-H]- 682.40459 227.9
[M+NH4]+ 701.44569 232.3
[M+K]+ 722.37503 233.1
[M+H-H2O]+ 666.40913 206.6
[M+HCOO]- 728.41007 233.7
[M+CH3COO]- 742.42572 279.1
[M+Na-2H]- 704.38654 240.8
[M]+ 683.41132 253.2
[M]- 683.41242 253.2
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

patents stripe