CID 166558

Avasimibe

Structural Information

Molecular Formula
C29H43NO4S
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
InChIKey
PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Compound name
[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

91
References

14784
Patents

501.2913 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.298576 220.3
[M+Na]+ 524.280518 222.3
[M-H]- 500.284024 225.9
[M+NH4]+ 519.325123 227.4
[M+K]+ 540.254458 219.6
[M+H-H2O]+ 484.288560 212.1
[M+HCOO]- 546.289501 229.0
[M+CH3COO]- 560.305151 251.7
[M+Na-2H]- 522.265966 211.3
[M]+ 501.29075142 227.7
[M]- 501.29184858 227.7
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