CID 168434454

956579-01-4

Structural Information

Molecular Formula
C50H58N3O17S4
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC3=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)CCCCCC(=O)ON7C(=O)CCC7=O)C
InChI
InChI=1S/C50H57N3O17S4/c1-49(2)39-31-37(73(63,64)65)20-22-41(39)51(28-7-5-6-13-47(56)70-53-45(54)26-27-46(53)55)43(49)24-14-33-11-10-12-34(48(33)69-35-16-18-36(19-17-35)72(60,61)62)15-25-44-50(3,4)40-32-38(74(66,67)68)21-23-42(40)52(44)29-8-9-30-71(57,58)59/h14-25,31-32H,5-13,26-30H2,1-4H3,(H3-,57,58,59,60,61,62,63,64,65,66,67,68)/p+1
InChIKey
QNRYNBVEVXMFPY-UHFFFAOYSA-O
Compound name
(2Z)-2-[(2Z)-2-[3-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-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
1
Annotation Hits

0
References

0
Patents

1100.2649 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.2722 247.0
[M+Na]+ 1123.2541 264.3
[M-H]- 1099.2576 251.5
[M+NH4]+ 1118.2987 254.8
[M+K]+ 1139.2281 249.2
[M+H-H2O]+ 1083.2622 236.1
[M+HCOO]- 1145.2631 256.1
[M+CH3COO]- 1159.2788 259.2
[M+Na-2H]- 1121.2396 257.5
[M]+ 1100.2644 285.4
[M]- 1100.2654 285.4
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.