CID 174942

Dtxsid50890190

Structural Information

Molecular Formula
C43H33N7O12S2
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=CC=C7C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O)N
InChI
InChI=1S/C43H33N7O12S2/c1-21-7-8-24(18-32(21)44)42(54)46-28-11-13-29-26(17-28)19-35(63(57,58)59)37(39(29)51)49-47-33-14-9-23(15-22(33)2)41(53)45-27-10-12-30-25(16-27)20-36(64(60,61)62)38(40(30)52)50-48-34-6-4-3-5-31(34)43(55)56/h3-20,51-52H,44H2,1-2H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
SUGRJCREWKHZPJ-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[[6-[(3-amino-4-methylbenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

903.16284 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.17012 294.3
[M+Na]+ 926.15206 306.9
[M-H]- 902.15556 300.8
[M+NH4]+ 921.19666 301.8
[M+K]+ 942.12600 295.4
[M+H-H2O]+ 886.16010 277.3
[M+HCOO]- 948.16104 301.9
[M+CH3COO]- 962.17669 304.0
[M+Na-2H]- 924.13751 325.4
[M]+ 903.16229 343.5
[M]- 903.16339 343.5
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.