CID 91213

24681-18-3

Structural Information

Molecular Formula
C29H23N5O11S3
SMILES
CC(=O)C(C(=O)C)N=NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N3N=C4C=C(C5=CC=CC=C5C4=N3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H23N5O11S3/c1-16(35)28(17(2)36)31-30-20-11-9-18(25(13-20)46(37,38)39)7-8-19-10-12-21(14-26(19)47(40,41)42)34-32-24-15-27(48(43,44)45)22-5-3-4-6-23(22)29(24)33-34/h3-15,28H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
RLAAWRVSLGRFJS-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(2,4-dioxopentan-3-yldiazenyl)-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.0556 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.06288 254.5
[M+Na]+ 736.04482 242.3
[M-H]- 712.04832 230.9
[M+NH4]+ 731.08942 235.1
[M+K]+ 752.01876 253.6
[M+H-H2O]+ 696.05286 248.3
[M+HCOO]- 758.05380 236.8
[M+CH3COO]- 772.06945 271.6
[M+Na-2H]- 734.03027 240.2
[M]+ 713.05505 265.5
[M]- 713.05615 265.5
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.