PubChemLite - 33773-63-6 (C24H21N3O18S5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	799.94968	234.0
[M+Na]+	821.93162	247.2
[M-H]-	797.93512	238.6
[M+NH4]+	816.97622	240.7
[M+K]+	837.90556	233.4
[M+H-H2O]+	781.93966	225.5
[M+HCOO]-	843.94060	242.4
[M+CH3COO]-	857.95625	245.8
[M+Na-2H]-	819.91707	254.5
[M]+	798.94185	266.6
[M]-	798.94295	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.94968

234.0

[M+Na]+

821.93162

247.2

[M-H]-

797.93512

238.6

[M+NH4]+

816.97622

240.7

[M+K]+

837.90556

233.4

[M+H-H2O]+

781.93966

225.5

[M+HCOO]-

843.94060

242.4

[M+CH3COO]-

857.95625

245.8

[M+Na-2H]-

819.91707

254.5

[M]+

798.94185

266.6

[M]-

798.94295

266.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

33773-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe