Salaspermic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1

InChIKey

ZXENWDWQTWYUGY-UUZWCOCASA-N

Compound name

(1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-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]+	473.362536	214.4
[M+Na]+	495.344478	219.4
[M-H]-	471.347984	215.3
[M+NH4]+	490.389083	238.5
[M+K]+	511.318418	213.3
[M+H-H2O]+	455.352520	203.6
[M+HCOO]-	517.353461	208.6
[M+CH3COO]-	531.369111	218.5
[M+Na-2H]-	493.329926	214.3
[M]+	472.35471142	207.5
[M]-	472.35580858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

214.4

[M+Na]+

495.344478

219.4

[M-H]-

471.347984

215.3

[M+NH4]+

490.389083

238.5

[M+K]+

511.318418

213.3

[M+H-H2O]+

455.352520

203.6

[M+HCOO]-

517.353461

208.6

[M+CH3COO]-

531.369111

218.5

[M+Na-2H]-

493.329926

214.3

[M]+

472.35471142

207.5

[M]-

472.35580858

207.5

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

Salaspermic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe