CID 71311113

757960-10-4

Structural Information

Molecular Formula
C37H46ClN2O6S2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C\C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CC3)Cl)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C37H45ClN2O6S2/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1
InChIKey
DJJLAKLAOZUOIS-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

713.2486 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.25588 274.0
[M+Na]+ 736.23782 279.6
[M-H]- 712.24132 280.0
[M+NH4]+ 731.28242 281.2
[M+K]+ 752.21176 266.2
[M+H-H2O]+ 696.24586 273.9
[M+HCOO]- 758.24680 270.5
[M+CH3COO]- 772.26245 258.3
[M+Na-2H]- 734.22327 273.5
[M]+ 713.24805 283.5
[M]- 713.24915 283.5
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