CID 101039

71412-37-8

Structural Information

Molecular Formula
C24H26N4O9S2
SMILES
CC1CCC(CC1)OC(=O)NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C24H26N4O9S2/c1-13-2-6-16(7-3-13)37-24(30)26-15-5-9-19(21(11-15)39(34,35)36)27-28-23-18(25)8-4-14-10-17(38(31,32)33)12-20(29)22(14)23/h4-5,8-13,16,29H,2-3,6-7,25H2,1H3,(H,26,30)(H,31,32,33)(H,34,35,36)
InChIKey
DSSGQLRLUSQWRK-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-5-[[4-[(4-methylcyclohexyl)oxycarbonylamino]-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.11414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.12142 221.5
[M+Na]+ 601.10336 222.6
[M-H]- 577.10686 227.0
[M+NH4]+ 596.14796 222.9
[M+K]+ 617.07730 219.6
[M+H-H2O]+ 561.11140 212.3
[M+HCOO]- 623.11234 228.4
[M+CH3COO]- 637.12799 258.0
[M+Na-2H]- 599.08881 228.5
[M]+ 578.11359 222.8
[M]- 578.11469 222.8
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.