CID 6455300

Einecs 266-292-9

Structural Information

Molecular Formula
C27H29NO4S
SMILES
CC(CCC1=CC=C(C=C1)OC)NCC(=O)C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)SC
InChI
InChI=1S/C27H29NO4S/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21/h4-8,11-17,19,28H,9-10,18H2,1-3H3
InChIKey
CDAHGMWZPIRCKK-UHFFFAOYSA-N
Compound name
[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.18173 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.189006 214.2
[M+Na]+ 486.170948 217.1
[M-H]- 462.174454 222.6
[M+NH4]+ 481.215553 221.8
[M+K]+ 502.144888 212.1
[M+H-H2O]+ 446.178990 203.5
[M+HCOO]- 508.179931 229.3
[M+CH3COO]- 522.195581 236.9
[M+Na-2H]- 484.156396 211.1
[M]+ 463.18118142 219.9
[M]- 463.18227858 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.