CID 3011890

(3s)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-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
C42H59N7O6
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)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C42H59N7O6/c1-6-14-31(35(50)40(54)45-26(2)23-27-15-9-7-10-16-27)46-39(53)34-30-20-13-19-29(30)25-49(34)41(55)36(42(3,4)5)48-38(52)33(28-17-11-8-12-18-28)47-37(51)32-24-43-21-22-44-32/h7,9-10,15-16,21-22,24,26,28-31,33-34,36H,6,8,11-14,17-20,23,25H2,1-5H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31?,33-,34-,36+/m0/s1
InChIKey
MXDMLMJTEUDLQE-DFEQGKSHSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(2S)-1-phenylpropan-2-yl]amino]hexan-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

2
References

0
Patents

757.4527 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.45998 262.2
[M+Na]+ 780.44192 265.1
[M-H]- 756.44542 262.8
[M+NH4]+ 775.48652 264.6
[M+K]+ 796.41586 260.8
[M+H-H2O]+ 740.44996 251.8
[M+HCOO]- 802.45090 265.4
[M+CH3COO]- 816.46655 297.8
[M+Na-2H]- 778.42737 280.3
[M]+ 757.45215 296.2
[M]- 757.45325 296.2
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.