CID 135571028

C.i. acid red 374

Structural Information

Molecular Formula
C38H32N4O11S3
SMILES
C1CCC(CC1)(C2=CC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)C5=CC=C(C=C5)N=NC6=C(C=CC7=CC(=CC(=C76)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C38H32N4O11S3/c43-32-17-8-23-20-28(54(45,46)47)21-34(56(51,52)53)35(23)36(32)42-40-27-15-11-25(12-16-27)38(18-4-1-5-19-38)24-9-13-26(14-10-24)39-41-31-22-33(55(48,49)50)29-6-2-3-7-30(29)37(31)44/h2-3,6-17,20-22,43-44H,1,4-5,18-19H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
ZIUSPHDRTZMHHZ-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[4-[1-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]cyclohexyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.123 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.13028 265.5
[M+Na]+ 839.11222 280.2
[M-H]- 815.11572 269.6
[M+NH4]+ 834.15682 272.5
[M+K]+ 855.08616 265.6
[M+H-H2O]+ 799.12026 250.0
[M+HCOO]- 861.12120 273.5
[M+CH3COO]- 875.13685 276.4
[M+Na-2H]- 837.09767 288.3
[M]+ 816.12245 306.1
[M]- 816.12355 306.1
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.