CID 483054

3-[(e)-(4-acetamidophenyl)azo]-7-[[4-[[6-[(e)-[4-(carboxyamino)phenyl]azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoyl]benzoyl]amino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C43H32N8O13S2
SMILES
CC(=O)NC1=CC=C(C=C1)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=CC=C(C=C7)NC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H32N8O13S2/c1-22(52)44-27-6-10-29(11-7-27)48-50-37-35(65(59,60)61)20-25-18-31(14-16-33(25)39(37)53)45-41(55)23-2-4-24(5-3-23)42(56)46-32-15-17-34-26(19-32)21-36(66(62,63)64)38(40(34)54)51-49-30-12-8-28(9-13-30)47-43(57)58/h2-21,47,53-54H,1H3,(H,44,52)(H,45,55)(H,46,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
RJBDGIRCPCNTDD-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)diazenyl]-7-[[4-[[6-[[4-(carboxyamino)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.153 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.16028 297.5
[M+Na]+ 955.14222 308.3
[M-H]- 931.14572 304.0
[M+NH4]+ 950.18682 304.4
[M+K]+ 971.11616 298.4
[M+H-H2O]+ 915.15026 279.3
[M+HCOO]- 977.15120 304.4
[M+CH3COO]- 991.16685 306.3
[M+Na-2H]- 953.12767 329.5
[M]+ 932.15245 346.2
[M]- 932.15355 346.2
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.