CID 132123624

Bms-986251

Structural Information

Molecular Formula
C30H29F8NO5S
SMILES
C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCC4=C3C=CC(=C4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)C5=CC=C(C=C5)F)C(=O)O
InChI
InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
InChIKey
JQORWGARJVSRBA-QOTTZFGFSA-N
Compound name
(1R,3S,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

667.1639 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.17118 248.3
[M+Na]+ 690.15312 252.3
[M-H]- 666.15662 244.6
[M+NH4]+ 685.19772 251.4
[M+K]+ 706.12706 246.6
[M+H-H2O]+ 650.16116 235.7
[M+HCOO]- 712.16210 237.7
[M+CH3COO]- 726.17775 262.4
[M+Na-2H]- 688.13857 245.4
[M]+ 667.16335 237.0
[M]- 667.16445 237.0
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