CID 105927

M1v61bwz72

Structural Information

Molecular Formula
C29H28N6O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)O)OC)NC(=O)NC3=C(C=C(C(=C3)C)N=NC4=CC(=CC=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C29H28N6O9S2/c1-17-11-25(27(43-3)15-23(17)34-32-19-7-5-9-21(13-19)45(37,38)39)30-29(36)31-26-12-18(2)24(16-28(26)44-4)35-33-20-8-6-10-22(14-20)46(40,41)42/h5-16H,1-4H3,(H2,30,31,36)(H,37,38,39)(H,40,41,42)
InChIKey
RDUUTMSRCMFXKP-UHFFFAOYSA-N
Compound name
3-[[5-methoxy-4-[[2-methoxy-5-methyl-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

668.1359 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.14318 251.9
[M+Na]+ 691.12512 253.8
[M-H]- 667.12862 264.6
[M+NH4]+ 686.16972 250.1
[M+K]+ 707.09906 251.5
[M+H-H2O]+ 651.13316 238.2
[M+HCOO]- 713.13410 268.8
[M+CH3COO]- 727.14975 284.4
[M+Na-2H]- 689.11057 260.2
[M]+ 668.13535 260.0
[M]- 668.13645 260.0
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.