CID 118549

33773-63-6

Structural Information

Molecular Formula
C24H21N3O18S5
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C24H21N3O18S5/c1-11(28)25-17-9-14(47(33,34)35)7-13-8-19(49(39,40)41)22(24(30)20(13)17)27-26-16-3-2-12-6-15(48(36,37)38)10-18(21(12)23(16)29)46(31,32)5-4-45-50(42,43)44/h2-3,6-10,29-30H,4-5H2,1H3,(H,25,28)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
CEEIQKNSNQXFRU-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[1-hydroxy-6-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

798.9424 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.94968 234.5
[M+Na]+ 821.93162 241.8
[M+NH4]+ 816.97622 238.7
[M+K]+ 837.90556 240.8
[M-H]- 797.93512 233.2
[M+Na-2H]- 819.91707 261.1
[M]+ 798.94185 236.9
[M]- 798.94295 236.9
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