CID 9690127

(3e)-5-[(2,3-dichlorobenzoyl)amino]-3-[[4-[(2e)-2-[8-[(2,4-dichlorobenzoyl)amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-2,5-dimethoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C42H28Cl4N6O18S4
SMILES
COC1=CC(=C(C=C1N/N=C\2/C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)O)NC(=O)C4=C(C(=CC=C4)Cl)Cl)S(=O)(=O)O)OC)N/N=C\5/C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)O)NC(=O)C7=C(C=C(C=C7)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C42H28Cl4N6O18S4/c1-69-30-16-27(50-52-38-33(74(66,67)68)11-18-9-21(72(60,61)62)14-29(35(18)40(38)54)48-42(56)23-4-3-5-24(44)36(23)46)31(70-2)15-26(30)49-51-37-32(73(63,64)65)10-17-8-20(71(57,58)59)13-28(34(17)39(37)53)47-41(55)22-7-6-19(43)12-25(22)45/h3-16,49-50H,1-2H3,(H,47,55)(H,48,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b51-37-,52-38-
InChIKey
YNZVBONJCAHBTQ-HZAOSCSKSA-N
Compound name
(3E)-5-[(2,3-dichlorobenzoyl)amino]-3-[[4-[(2E)-2-[8-[(2,4-dichlorobenzoyl)amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-2,5-dimethoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1171.9097 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.9170 256.2
[M+Na]+ 1194.8989 269.9
[M-H]- 1170.9024 264.1
[M+NH4]+ 1189.9435 264.1
[M+K]+ 1210.8729 256.8
[M+H-H2O]+ 1154.9070 247.0
[M+HCOO]- 1216.9079 265.2
[M+CH3COO]- 1230.9236 267.8
[M+Na-2H]- 1192.8844 288.0
[M]+ 1171.9092 295.1
[M]- 1171.9102 295.1
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.