CID 3009738

(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,4,6a-tetrahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C32H47N7O6
SMILES
CC[C@H](C)NC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@H]2CC=C[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/C32H47N7O6/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/h10-11,13-15,17-22,24-26H,8-9,12,16H2,1-7H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19-,20-,21-,22?,24-,25-,26-/m0/s1
InChIKey
KCEBRORVGCDMQR-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,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.35876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.36604 246.7
[M+Na]+ 648.34798 239.6
[M-H]- 624.35148 249.4
[M+NH4]+ 643.39258 246.2
[M+K]+ 664.32192 242.6
[M+H-H2O]+ 608.35602 238.3
[M+HCOO]- 670.35696 254.8
[M+CH3COO]- 684.37261 278.5
[M+Na-2H]- 646.33343 261.6
[M]+ 625.35821 246.4
[M]- 625.35931 246.4
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.