CID 3022222

Einecs 297-749-0

Structural Information

Molecular Formula
C34H31N3O9S2
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C34H31N3O9S2/c1-4-34(2,3)23-14-16-24(17-15-23)46-28-13-9-8-12-26(28)36-37-31-29(48(43,44)45)19-22-18-25(47(40,41)42)20-27(30(22)32(31)38)35-33(39)21-10-6-5-7-11-21/h5-20,38H,4H2,1-3H3,(H,35,39)(H,40,41,42)(H,43,44,45)
InChIKey
RQAWHRHMPIPFDC-UHFFFAOYSA-N
Compound name
5-benzamido-4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

689.15015 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.15743 251.0
[M+Na]+ 712.13937 260.7
[M+NH4]+ 707.18397 252.6
[M+K]+ 728.11331 253.7
[M-H]- 688.14287 256.0
[M+Na-2H]- 710.12482 260.3
[M]+ 689.14960 254.6
[M]- 689.15070 254.6
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