CID 483077

4-hydroxy-7-[({5-hydroxy-7-sulfo-6-[(3,4,5-trimethoxyphenyl)diazenyl](2-naphthyl)}amino)carbonylamino]-3-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C39H36N6O15S2
SMILES
COC1=CC(=CC(=C1OC)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=C(C(=C6)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H36N6O15S2/c1-55-27-15-23(16-28(56-2)37(27)59-5)42-44-33-31(61(49,50)51)13-19-11-21(7-9-25(19)35(33)46)40-39(48)41-22-8-10-26-20(12-22)14-32(62(52,53)54)34(36(26)47)45-43-24-17-29(57-3)38(60-6)30(18-24)58-4/h7-18,46-47H,1-6H3,(H2,40,41,48)(H,49,50,51)(H,52,53,54)
InChIKey
QSNYJMVXXMSGMV-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

892.168 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.17528 294.8
[M+Na]+ 915.15722 306.7
[M-H]- 891.16072 299.1
[M+NH4]+ 910.20182 301.0
[M+K]+ 931.13116 293.5
[M+H-H2O]+ 875.16526 280.2
[M+HCOO]- 937.16620 301.3
[M+CH3COO]- 951.18185 303.5
[M+Na-2H]- 913.14267 322.5
[M]+ 892.16745 333.8
[M]- 892.16855 333.8
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

patents stripe