CID 138756753

Cuprate(3-), (7-((4-((4-((4-((2,4-dihydroxy-5-((2-hydroxy-5-sulfophenyl)azo)phenyl)azo)benzoyl)amino)-2-methylphenyl)azo)-2-methylphenyl)azo)-1,3-naphthalenedisulfonato(5-))-, trisodium

Structural Information

Molecular Formula
C43H33N9O13S3
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)N=NC5=CC(=C(C=C5)N=NC6=CC7=C(C=C(C=C7C=C6)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C43H33N9O13S3/c1-23-15-28(44-43(56)25-3-6-27(7-4-25)45-50-37-21-38(41(55)22-40(37)54)52-51-36-19-31(66(57,58)59)11-14-39(36)53)9-12-34(23)48-46-29-10-13-35(24(2)16-29)49-47-30-8-5-26-17-32(67(60,61)62)20-42(33(26)18-30)68(63,64)65/h3-22,53-55H,1-2H3,(H,44,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)
InChIKey
GDGRKJMGAJTFMA-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[[2,4-dihydroxy-5-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

979.136 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.14328 309.8
[M+Na]+ 1002.1252 323.3
[M-H]- 978.12872 316.3
[M+NH4]+ 997.16982 317.4
[M+K]+ 1018.0992 311.1
[M+H-H2O]+ 962.13326 293.6
[M+HCOO]- 1024.1342 317.1
[M+CH3COO]- 1038.1499 318.6
[M+Na-2H]- 1000.1107 340.8
[M]+ 979.13545 358.3
[M]- 979.13655 358.3
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.