CID 177841923

Dtxsid601360972

Structural Information

Molecular Formula
C42H32N8O18S4
SMILES
CC1=C(C(N(N1)C2=CC=CC=C2)O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=C6C(=C5O)C=CC(=C6O)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C42H32N8O18S4/c1-19-36(42(56)50(49-19)23-5-3-2-4-6-23)46-43-27-10-7-20(14-30(27)51)21-8-11-28(31(52)15-21)44-47-37-34(72(66,67)68)18-26-25(40(37)54)9-12-29(39(26)53)45-48-38-33(71(63,64)65)16-22-13-24(69(57,58)59)17-32(70(60,61)62)35(22)41(38)55/h2-18,42,49,51-56H,1H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
MPULXAQVAOUWFT-UHFFFAOYSA-N
Compound name
7-[[1,5-dihydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(3-hydroxy-5-methyl-2-phenyl-1,3-dihydropyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1064.0718 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.0791 307.2
[M+Na]+ 1087.0610 323.0
[M-H]- 1063.0645 312.8
[M+NH4]+ 1082.1056 314.8
[M+K]+ 1103.0350 310.1
[M+H-H2O]+ 1047.0691 294.1
[M+HCOO]- 1109.0700 314.5
[M+CH3COO]- 1123.0857 316.0
[M+Na-2H]- 1085.0465 326.4
[M]+ 1064.0713 348.8
[M]- 1064.0723 348.8
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.