CID 3009735

(3s,3as,6ar)-n-[1-ethyl-3-[[(1s)-1-methylpropyl]amino]-2,3-dioxo-propyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C32H49N7O6
SMILES
CC[C@H](C)NC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C32H49N7O6/c1-8-19(7)35-31(44)27(40)22(9-2)36-30(43)26-21-12-10-11-20(21)16-39(26)32(45)25(18(5)6)38-29(42)24(17(3)4)37-28(41)23-15-33-13-14-34-23/h13-15,17-22,24-26H,8-12,16H2,1-7H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19-,20-,21-,22?,24-,25-,26-/m0/s1
InChIKey
QYMLNYABGUDACC-QYECPVPUSA-N
Compound name
(3S,3aS,6aR)-N-[1-[[(2S)-butan-2-yl]amino]-1,2-dioxopentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)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

627.37445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.38173 246.7
[M+Na]+ 650.36367 238.8
[M-H]- 626.36717 248.9
[M+NH4]+ 645.40827 246.1
[M+K]+ 666.33761 242.0
[M+H-H2O]+ 610.37171 238.6
[M+HCOO]- 672.37265 253.4
[M+CH3COO]- 686.38830 279.0
[M+Na-2H]- 648.34912 262.6
[M]+ 627.37390 245.1
[M]- 627.37500 245.1
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.