CID 3059453

76557-33-0

Structural Information

Molecular Formula
C26H26N2O5S2
SMILES
CCC1=CC=C(N1S(=O)(=O)C2=CC(=CC(=C2OC3=CC=CC=C3)NCC4=CSC=C4)C(=O)O)CC
InChI
InChI=1S/C26H26N2O5S2/c1-3-20-10-11-21(4-2)28(20)35(31,32)24-15-19(26(29)30)14-23(27-16-18-12-13-34-17-18)25(24)33-22-8-6-5-7-9-22/h5-15,17,27H,3-4,16H2,1-2H3,(H,29,30)
InChIKey
VTFGMWMCEMSBNQ-UHFFFAOYSA-N
Compound name
3-(2,5-diethylpyrrol-1-yl)sulfonyl-4-phenoxy-5-(thiophen-3-ylmethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.12833 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.13561 222.7
[M+Na]+ 533.11755 230.6
[M-H]- 509.12105 234.2
[M+NH4]+ 528.16215 231.3
[M+K]+ 549.09149 224.0
[M+H-H2O]+ 493.12559 215.4
[M+HCOO]- 555.12653 235.9
[M+CH3COO]- 569.14218 236.8
[M+Na-2H]- 531.10300 219.8
[M]+ 510.12778 231.0
[M]- 510.12888 231.0
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.