PubChemLite - Serofendic acid (C21H34O4S)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@H]([C@H]4O)CS(=O)C)(C)C(=O)O

InChI

InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20+,21-,26?/m0/s1

InChIKey

RSTMEZAVUUMLEO-OTPBFAOLSA-N

Compound name

(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-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]+	383.22505	187.2
[M+Na]+	405.20699	192.5
[M+NH4]+	400.25159	200.1
[M+K]+	421.18093	180.0
[M-H]-	381.21049	184.6
[M+Na-2H]-	403.19244	185.3
[M]+	382.21722	187.9
[M]-	382.21832	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.22505

187.2

[M+Na]+

405.20699

192.5

[M+NH4]+

400.25159

200.1

[M+K]+

421.18093

180.0

[M-H]-

381.21049

184.6

[M+Na-2H]-

403.19244

185.3

[M]+

382.21722

187.9

[M]-

382.21832

187.9

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

Serofendic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe