CID 15955420

Schembl13091874

Structural Information

Molecular Formula
C42H59N7O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1=CC=C(C=C1)C)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/c1-7-12-31(35(50)40(54)45-26(3)27-19-17-25(2)18-20-27)46-39(53)34-30-16-11-15-29(30)24-49(34)41(55)36(42(4,5)6)48-38(52)33(28-13-9-8-10-14-28)47-37(51)32-23-43-21-22-44-32/h17-23,26,28-31,33-34,36H,7-16,24H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31-,33-,34-,36+/m0/s1
InChIKey
DSJIBTGNBNIGIM-NZZPQQPJSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(1S)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-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

1
References

1
Patents

757.4527 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.45998 263.3
[M+Na]+ 780.44192 266.5
[M-H]- 756.44542 264.2
[M+NH4]+ 775.48652 265.9
[M+K]+ 796.41586 261.8
[M+H-H2O]+ 740.44996 239.3
[M+HCOO]- 802.45090 266.7
[M+CH3COO]- 816.46655 299.3
[M+Na-2H]- 778.42737 281.9
[M]+ 757.45215 297.7
[M]- 757.45325 297.7
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.