CID 15957509

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

Structural Information

Molecular Formula
C33H47N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C33H47N7O6/c1-5-7-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-9-6-8-19(21)17-40(25)32(46)27(33(2,3)4)39-29(43)24(18-10-11-18)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,5-13,17H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
InChIKey
HLQUMTSRXUBLNQ-RKISWGBFSA-N
Compound name
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-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

637.35876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.36604 225.2
[M+Na]+ 660.34798 220.5
[M-H]- 636.35148 231.9
[M+NH4]+ 655.39258 216.7
[M+K]+ 676.32192 216.8
[M+H-H2O]+ 620.35602 222.6
[M+HCOO]- 682.35696 232.6
[M+CH3COO]- 696.37261 272.5
[M+Na-2H]- 658.33343 217.8
[M]+ 637.35821 227.4
[M]- 637.35931 227.4
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.