CID 135853507

Dtxsid7074084

Structural Information

Molecular Formula
C38H30N10O9S
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=C5C(=C4O)C=CC(=C5N=NC6=CC7=C(C=C6)NN=N7)N)S(=O)(=O)O)OC)OC)C(=O)O)O
InChI
InChI=1S/C38H30N10O9S/c1-18-12-31(49)24(38(51)52)16-29(18)43-41-27-9-4-19(13-32(27)56-2)20-5-10-28(33(14-20)57-3)42-47-36-34(58(53,54)55)17-23-22(37(36)50)7-8-25(39)35(23)46-40-21-6-11-26-30(15-21)45-48-44-26/h4-17,49-50H,39H2,1-3H3,(H,51,52)(H,44,45,48)(H,53,54,55)
InChIKey
MZOPQIJBCSVSOO-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[6-amino-5-(1H-benzotriazol-5-yldiazenyl)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.1918 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.19908 272.4
[M+Na]+ 825.18102 283.8
[M-H]- 801.18452 272.2
[M+NH4]+ 820.22562 277.6
[M+K]+ 841.15496 274.3
[M+H-H2O]+ 785.18906 254.3
[M+HCOO]- 847.19000 278.2
[M+CH3COO]- 861.20565 280.8
[M+Na-2H]- 823.16647 292.9
[M]+ 802.19125 313.6
[M]- 802.19235 313.6
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

No patent data available for this compound.