CID 25255513

Chembl1083904

Structural Information

Molecular Formula
C30H45BN6O6
SMILES
B1([C@H](CCO1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5)O
InChI
InChI=1S/C30H45BN6O6/c1-30(2,3)25(36-27(39)23(18-8-5-4-6-9-18)35-26(38)21-16-32-13-14-33-21)29(41)37-17-19-10-7-11-20(19)24(37)28(40)34-22-12-15-43-31(22)42/h13-14,16,18-20,22-25,42H,4-12,15,17H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t19-,20-,22-,23-,24-,25+/m0/s1
InChIKey
RSMHBXWSVGFYOP-ABVATSDPSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-2-hydroxyoxaborolan-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

0
Patents

596.34937 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.35665 229.6
[M+Na]+ 619.33859 221.7
[M-H]- 595.34209 236.8
[M+NH4]+ 614.38319 229.8
[M+K]+ 635.31253 223.2
[M+H-H2O]+ 579.34663 222.1
[M+HCOO]- 641.34757 233.1
[M+CH3COO]- 655.36322 261.9
[M+Na-2H]- 617.32404 220.1
[M]+ 596.34882 221.1
[M]- 596.34992 221.1
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.