CID 25041916

800cw nhs ester

Structural Information

Molecular Formula
C50H58N3O17S4
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)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
(2E)-2-[(2E)-2-[3-[(E)-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

4
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 289.0
[M+Na]+ 1123.2541 296.2
[M+NH4]+ 1118.2987 292.8
[M+K]+ 1139.2281 295.0
[M-H]- 1099.2576 288.2
[M+Na-2H]- 1121.2396 305.9
[M]+ 1100.2644 291.6
[M]- 1100.2654 291.6
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