CID 79498

Chromophyl blue b-70

Structural Information

Molecular Formula
C50H40N6O8
SMILES
COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C(=CC7=CC=CC=C76)C(=O)NC8=CC=CC=C8OC)O)OC)OC
InChI
InChI=1S/C50H40N6O8/c1-61-41-19-11-9-17-37(41)51-49(59)35-25-31-13-5-7-15-33(31)45(47(35)57)55-53-39-23-21-29(27-43(39)63-3)30-22-24-40(44(28-30)64-4)54-56-46-34-16-8-6-14-32(34)26-36(48(46)58)50(60)52-38-18-10-12-20-42(38)62-2/h5-28,57-58H,1-4H3,(H,51,59)(H,52,60)
InChIKey
KLBVIRPOVIVOLL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-N-(2-methoxyphenyl)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
Patents

852.2908 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.29808 284.7
[M+Na]+ 875.28002 296.7
[M-H]- 851.28352 289.3
[M+NH4]+ 870.32462 291.4
[M+K]+ 891.25396 285.0
[M+H-H2O]+ 835.28806 265.7
[M+HCOO]- 897.28900 291.9
[M+CH3COO]- 911.30465 294.2
[M+Na-2H]- 873.26547 315.1
[M]+ 852.29025 330.7
[M]- 852.29135 330.7
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