CID 121349704

Nerindocianine sodium

Structural Information

Molecular Formula
C44H53N2O16S5
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)S(=O)(=O)O)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKey
FRMYEKPWHJAHIO-UHFFFAOYSA-O
Compound name
(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

0
Patents

1025.1998 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.2071 233.1
[M+Na]+ 1048.1890 251.5
[M-H]- 1024.1925 237.8
[M+NH4]+ 1043.2336 241.4
[M+K]+ 1064.1630 234.8
[M+H-H2O]+ 1008.1971 224.5
[M+HCOO]- 1070.1980 243.1
[M+CH3COO]- 1084.2137 246.5
[M+Na-2H]- 1046.1745 246.9
[M]+ 1025.1993 272.4
[M]- 1025.2003 272.4
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

No patent data available for this compound.