CID 135853668

Einecs 275-997-0

Structural Information

Molecular Formula
C43H31N9O17S5
SMILES
COC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=CC(=CC=C8)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C43H31N9O17S5/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59/h2-21,53H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
ULTTYTGFJBVNSQ-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[2-methoxy-6-sulfo-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1105.0442 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.0515 314.7
[M+Na]+ 1128.0334 329.7
[M-H]- 1104.0369 322.0
[M+NH4]+ 1123.0780 322.8
[M+K]+ 1144.0074 316.8
[M+H-H2O]+ 1088.0415 303.4
[M+HCOO]- 1150.0424 322.4
[M+CH3COO]- 1164.0581 323.6
[M+Na-2H]- 1126.0189 340.5
[M]+ 1105.0437 361.3
[M]- 1105.0447 361.3
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.