CID 3010535

Chembl182355

Structural Information

Molecular Formula
C37H56N10O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=NC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC4=NNN=N4
InChI
InChI=1S/C37H56N10O6/c1-7-11-27(33(49)36(52)39-23(6)24-16-18-38-19-17-24)40-35(51)32-26-13-10-12-25(26)20-47(32)37(53)31(22(4)5)42-34(50)30(21(2)3)41-29(48)15-9-8-14-28-43-45-46-44-28/h16-19,21-23,25-27,30-32H,7-15,20H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t23-,25?,26?,27?,30-,31-,32-/m0/s1
InChIKey
BKDGCMAGCCQTOD-XXHRZFBVSA-N
Compound name
(3S)-N-[1,2-dioxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-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

0
Patents

736.4384 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44568 254.8
[M+Na]+ 759.42762 255.8
[M-H]- 735.43112 251.8
[M+NH4]+ 754.47222 255.6
[M+K]+ 775.40156 252.4
[M+H-H2O]+ 719.43566 231.0
[M+HCOO]- 781.43660 256.3
[M+CH3COO]- 795.45225 292.1
[M+Na-2H]- 757.41307 262.6
[M]+ 736.43785 286.9
[M]- 736.43895 286.9
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.