CID 12139748

Bms-199264 hydrochloride

Structural Information

Molecular Formula
C26H31ClN4O4S
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)S(=O)(=O)N3CCCCC3)N(CC4=NC=CN4)C5=CC=C(C=C5)Cl)O)C
InChI
InChI=1S/C26H31ClN4O4S/c1-26(2)25(32)24(31(17-23-28-12-13-29-23)19-8-6-18(27)7-9-19)21-16-20(10-11-22(21)35-26)36(33,34)30-14-4-3-5-15-30/h6-13,16,24-25,32H,3-5,14-15,17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1
InChIKey
RZHDQAKIFAATRF-RPBOFIJWSA-N
Compound name
(3S,4R)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-2,2-dimethyl-6-piperidin-1-ylsulfonyl-3,4-dihydrochromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

25
Patents

530.1755 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18278 219.6
[M+Na]+ 553.16472 231.7
[M+NH4]+ 548.20932 226.5
[M+K]+ 569.13866 223.8
[M-H]- 529.16822 226.0
[M+Na-2H]- 551.15017 227.1
[M]+ 530.17495 223.9
[M]- 530.17605 223.9
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