CID 15957512

(3s,3as,6ar)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-[[(1s)-1-methyl-2-(p-tolyl)ethyl]amino]-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C43H61N7O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)CC1=CC=C(C=C1)C)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C43H61N7O6/c1-7-12-32(36(51)41(55)46-27(3)23-28-19-17-26(2)18-20-28)47-40(54)35-31-16-11-15-30(31)25-50(35)42(56)37(43(4,5)6)49-39(53)34(29-13-9-8-10-14-29)48-38(52)33-24-44-21-22-45-33/h17-22,24,27,29-32,34-35,37H,7-16,23,25H2,1-6H3,(H,46,55)(H,47,54)(H,48,52)(H,49,53)/t27-,30-,31-,32-,34-,35-,37+/m0/s1
InChIKey
UXCANIZSXUMZJE-WBJIGECGSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-1-(4-methylphenyl)propan-2-yl]amino]-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

0
References

0
Patents

771.4683 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.47558 266.1
[M+Na]+ 794.45752 269.3
[M-H]- 770.46102 267.0
[M+NH4]+ 789.50212 268.7
[M+K]+ 810.43146 264.4
[M+H-H2O]+ 754.46556 242.0
[M+HCOO]- 816.46650 269.4
[M+CH3COO]- 830.48215 301.9
[M+Na-2H]- 792.44297 284.7
[M]+ 771.46775 300.5
[M]- 771.46885 300.5
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.