CID 15955399

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

Structural Information

Molecular Formula
C38H53N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)CC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C38H53N7O6/c1-7-12-28(33(46)37(50)41-24(6)19-25-13-9-8-10-14-25)42-36(49)32-27-16-11-15-26(27)21-45(32)38(51)31(23(4)5)44-35(48)30(22(2)3)43-34(47)29-20-39-17-18-40-29/h8-10,13-14,17-18,20,22-24,26-28,30-32H,7,11-12,15-16,19,21H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t24-,26?,27?,28?,30-,31-,32-/m0/s1
InChIKey
GACPDYRTAWJWOJ-YHTSPDTCSA-N
Compound name
(3S)-N-[1,2-dioxo-1-[[(2S)-1-phenylpropan-2-yl]amino]hexan-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

703.40576 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.41304 259.6
[M+Na]+ 726.39498 249.4
[M-H]- 702.39848 264.2
[M+NH4]+ 721.43958 255.1
[M+K]+ 742.36892 251.9
[M+H-H2O]+ 686.40302 250.3
[M+HCOO]- 748.40396 265.4
[M+CH3COO]- 762.41961 291.3
[M+Na-2H]- 724.38043 275.0
[M]+ 703.40521 294.3
[M]- 703.40631 294.3
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.