CID 5282413

Indocyanine green

Structural Information

Molecular Formula
C43H49N2O6S2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C
InChI
InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1
InChIKey
BDBMLMBYCXNVMC-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

11013
References

40057
Patents

753.3032 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.31048 275.9
[M+Na]+ 776.29242 287.2
[M+NH4]+ 771.33702 281.6
[M+K]+ 792.26636 275.5
[M-H]- 752.29592 277.2
[M+Na-2H]- 774.27787 280.2
[M]+ 753.30265 279.3
[M]- 753.30375 279.3
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