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

literature stripe

Patent stripe

patents stripe