CID 3010529

Chembl360291

Structural Information

Molecular Formula
C38H57N9O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=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/C38H57N9O6/c1-7-14-28(34(49)37(52)39-24(6)25-15-9-8-10-16-25)40-36(51)33-27-18-13-17-26(27)21-47(33)38(53)32(23(4)5)42-35(50)31(22(2)3)41-30(48)20-12-11-19-29-43-45-46-44-29/h8-10,15-16,22-24,26-28,31-33H,7,11-14,17-21H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t24-,26?,27?,28?,31-,32-,33-/m0/s1
InChIKey
WRKKDKVSSULHSU-VMJLQIJZSA-N
Compound name
(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]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

735.4432 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.45048 256.6
[M+Na]+ 758.43242 258.1
[M-H]- 734.43592 255.4
[M+NH4]+ 753.47702 258.2
[M+K]+ 774.40636 255.7
[M+H-H2O]+ 718.44046 233.0
[M+HCOO]- 780.44140 258.8
[M+CH3COO]- 794.45705 292.7
[M+Na-2H]- 756.41787 267.2
[M]+ 735.44265 290.2
[M]- 735.44375 290.2
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

No patent data available for this compound.