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	212.6
[M+Na]+	509.14788	220.9
[M+NH4]+	504.19248	219.0
[M+K]+	525.12182	216.9
[M-H]-	485.15138	216.7
[M+Na-2H]-	507.13333	213.8
[M]+	486.15811	215.5
[M]-	486.15921	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.16594

212.6

[M+Na]+

509.14788

220.9

[M+NH4]+

504.19248

219.0

[M+K]+

525.12182

216.9

[M-H]-

485.15138

216.7

[M+Na-2H]-

507.13333

213.8

[M]+

486.15811

215.5

[M]-

486.15921

215.5

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