PubChemLite - Ns00117172 (C25H28NO7S)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1)C5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1

InChIKey

WLTPAELNPGRIGG-UHFFFAOYSA-O

Compound name

3,4,5-trihydroxy-6-[1-methyl-4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium-1-yl]oxane-2-carboxylic 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]+	487.16594	215.3
[M+Na]+	509.14788	217.2
[M-H]-	485.15138	220.9
[M+NH4]+	504.19248	222.3
[M+K]+	525.12182	211.7
[M+H-H2O]+	469.15592	211.9
[M+HCOO]-	531.15686	214.7
[M+CH3COO]-	545.17251	221.5
[M+Na-2H]-	507.13333	212.7
[M]+	486.15811	207.0
[M]-	486.15921	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.16594

215.3

[M+Na]+

509.14788

217.2

[M-H]-

485.15138

220.9

[M+NH4]+

504.19248

222.3

[M+K]+

525.12182

211.7

[M+H-H2O]+

469.15592

211.9

[M+HCOO]-

531.15686

214.7

[M+CH3COO]-

545.17251

221.5

[M+Na-2H]-

507.13333

212.7

[M]+

486.15811

207.0

[M]-

486.15921

207.0

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

Ns00117172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe