CID 506529

Schembl2158253

Structural Information

Molecular Formula
C22H27NO4S
SMILES
CC1CCC(C(C1)O)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI
InChI=1S/C22H27NO4S/c1-13(2)23(21(25)16-10-9-14(3)11-18(16)24)17-12-19(28-20(17)22(26)27)15-7-5-4-6-8-15/h4-8,12-14,16,18,24H,9-11H2,1-3H3,(H,26,27)
InChIKey
XDZHFMJXCOKCNO-UHFFFAOYSA-N
Compound name
3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

401.16608 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17336 196.1
[M+Na]+ 424.15530 198.5
[M-H]- 400.15880 203.8
[M+NH4]+ 419.19990 207.7
[M+K]+ 440.12924 195.2
[M+H-H2O]+ 384.16334 188.8
[M+HCOO]- 446.16428 207.1
[M+CH3COO]- 460.17993 223.3
[M+Na-2H]- 422.14075 188.5
[M]+ 401.16553 195.4
[M]- 401.16663 195.4
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

patents stripe