CID 136064492

Dtxsid20869156

Structural Information

Molecular Formula
C34H26N6O19S4
SMILES
COC1=C(C=CC(=C1)N=[N+](C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)OC)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C34H26N6O19S4/c1-58-25-11-17(3-5-21(25)35-37-31-27(62(52,53)54)9-15-7-19(60(46,47)48)13-23(41)29(15)33(31)43)39-40(45)18-4-6-22(26(12-18)59-2)36-38-32-28(63(55,56)57)10-16-8-20(61(49,50)51)14-24(42)30(16)34(32)44/h3-14,41-44H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
TWRLIZYKUJTDTI-UHFFFAOYSA-N
Compound name
[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

950.01355 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.02083 273.2
[M+Na]+ 973.00277 287.2
[M-H]- 949.00627 281.0
[M+NH4]+ 968.04737 281.9
[M+K]+ 988.97671 274.7
[M+H-H2O]+ 933.01081 263.8
[M+HCOO]- 995.01175 282.5
[M+CH3COO]- 1009.0274 284.9
[M+Na-2H]- 970.98822 306.6
[M]+ 950.01300 323.0
[M]- 950.01410 323.0
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.