CID 9825810

Bay-y-1015

Structural Information

Molecular Formula
C26H30N2O4S
SMILES
CS(=O)(=O)NC(=O)[C@H](C1CCCCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)/t25-/m1/s1
InChIKey
YAWBFCPZMALJCE-RUZDIDTESA-N
Compound name
(2R)-2-cycloheptyl-N-methylsulfonyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

466.19263 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.19991 211.7
[M+Na]+ 489.18185 220.7
[M+NH4]+ 484.22645 217.0
[M+K]+ 505.15579 213.5
[M-H]- 465.18535 215.9
[M+Na-2H]- 487.16730 218.1
[M]+ 466.19208 214.6
[M]- 466.19318 214.6
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