CID 17872

Benzopurpurin 10b

Structural Information

Molecular Formula
C34H28N6O8S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O8S2/c1-47-29-15-19(11-13-25(29)37-39-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)35)20-12-14-26(30(16-20)48-2)38-40-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
DZXPRYUVRGUYGO-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

712.141 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.14828 258.2
[M+Na]+ 735.13022 262.6
[M-H]- 711.13372 271.1
[M+NH4]+ 730.17482 256.2
[M+K]+ 751.10416 260.1
[M+H-H2O]+ 695.13826 244.7
[M+HCOO]- 757.13920 273.1
[M+CH3COO]- 771.15485 293.7
[M+Na-2H]- 733.11567 291.7
[M]+ 712.14045 308.8
[M]- 712.14155 308.8
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