CID 483058

4-hydroxy-7-({4-[n-(5-hydroxy-6-{[5-(hydroxymethyl)-2-methylphenyl]diazenyl}-7-sulfo(2-naphthyl))carbamoyl]phenyl}carbonylamino)-3-{[5-(hydroxymethyl)-2-methylphenyl]diazenyl}naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C44H36N6O12S2
SMILES
CC1=C(C=C(C=C1)CO)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)CO)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H36N6O12S2/c1-23-3-5-25(21-51)15-35(23)47-49-39-37(63(57,58)59)19-29-17-31(11-13-33(29)41(39)53)45-43(55)27-7-9-28(10-8-27)44(56)46-32-12-14-34-30(18-32)20-38(64(60,61)62)40(42(34)54)50-48-36-16-26(22-52)6-4-24(36)2/h3-20,51-54H,21-22H2,1-2H3,(H,45,55)(H,46,56)(H,57,58,59)(H,60,61,62)
InChIKey
GWRZRNQBJIYWFT-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-[[5-hydroxy-6-[[5-(hydroxymethyl)-2-methylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-3-[[5-(hydroxymethyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

904.1833 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.19058 294.0
[M+Na]+ 927.17252 307.3
[M-H]- 903.17602 299.7
[M+NH4]+ 922.21712 301.3
[M+K]+ 943.14646 294.6
[M+H-H2O]+ 887.18056 277.2
[M+HCOO]- 949.18150 301.5
[M+CH3COO]- 963.19715 303.7
[M+Na-2H]- 925.15797 322.9
[M]+ 904.18275 340.7
[M]- 904.18385 340.7
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