CID 503536

478025-29-5

Structural Information

Molecular Formula
C22H27NO3S
SMILES
CC1CCC(CC1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)
InChIKey
RZXQBIKGWSLVEK-UHFFFAOYSA-N
Compound name
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

93
Patents

385.17117 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17845 193.8
[M+Na]+ 408.16039 196.2
[M-H]- 384.16389 202.6
[M+NH4]+ 403.20499 206.8
[M+K]+ 424.13433 192.9
[M+H-H2O]+ 368.16843 186.1
[M+HCOO]- 430.16937 206.2
[M+CH3COO]- 444.18502 222.1
[M+Na-2H]- 406.14584 186.9
[M]+ 385.17062 193.2
[M]- 385.17172 193.2
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