CID 17060

Pontamine sky blue 5b (acid form)

Structural Information

Molecular Formula
C34H28N6O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
KIZIRROTJQVUGJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

1888
Patents

904.04443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.05171 285.4
[M+Na]+ 927.03365 300.1
[M-H]- 903.03715 290.9
[M+NH4]+ 922.07825 293.0
[M+K]+ 943.00759 287.0
[M+H-H2O]+ 887.04169 273.9
[M+HCOO]- 949.04263 293.4
[M+CH3COO]- 963.05828 295.5
[M+Na-2H]- 925.01910 310.5
[M]+ 904.04388 327.0
[M]- 904.04498 327.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe