CID 112589

63148-84-5

Structural Information

Molecular Formula
C27H27N2O4S2
SMILES
CC(CC[N+]1=C(SC2=CC3=CC=CC=C3C=C21)C=CC=CN(C4=CC=CC=C4)C(=O)C)S(=O)(=O)O
InChI
InChI=1S/C27H26N2O4S2/c1-20(35(31,32)33)15-17-29-25-18-22-10-6-7-11-23(22)19-26(25)34-27(29)14-8-9-16-28(21(2)30)24-12-4-3-5-13-24/h3-14,16,18-20H,15,17H2,1-2H3/p+1
InChIKey
YHHPTGQMZQAZEW-UHFFFAOYSA-O
Compound name
4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.14124 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14852 223.0
[M+Na]+ 530.13046 228.3
[M-H]- 506.13396 229.2
[M+NH4]+ 525.17506 231.6
[M+K]+ 546.10440 215.8
[M+H-H2O]+ 490.13850 217.8
[M+HCOO]- 552.13944 230.6
[M+CH3COO]- 566.15509 231.6
[M+Na-2H]- 528.11591 226.2
[M]+ 507.14069 228.3
[M]- 507.14179 228.3
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.