CID 15955419

(3s)-n-[(1s)-1-[2-[[(1s)-2-cyclohexyl-1-methyl-ethyl]amino]-2-oxo-acetyl]butyl]-2-[(2s)-2-[[(2s)-2-cyclohexyl-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
C42H65N7O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)CC1CCCCC1)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/C42H65N7O6/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/h21-22,24,26-31,33-34,36H,6-20,23,25H2,1-5H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31-,33-,34-,36+/m0/s1
InChIKey
RJRGQOXXUWWSMG-NZZPQQPJSA-N
Compound name
(3S)-N-[(3S)-1-[[(2S)-1-cyclohexylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclohexyl-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

1
References

0
Patents

763.49963 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.50691 267.1
[M+Na]+ 786.48885 268.1
[M-H]- 762.49235 266.2
[M+NH4]+ 781.53345 268.4
[M+K]+ 802.46279 265.3
[M+H-H2O]+ 746.49689 242.5
[M+HCOO]- 808.49783 269.1
[M+CH3COO]- 822.51348 299.3
[M+Na-2H]- 784.47430 285.1
[M]+ 763.49908 296.1
[M]- 763.50018 296.1
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.