Trametenolic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C

InChI

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

InChIKey

NBSBUIQBEPROBM-GIICLEHTSA-N

Compound name

(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic 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]+	457.367626	216.6
[M+Na]+	479.349568	219.4
[M-H]-	455.353074	216.9
[M+NH4]+	474.394173	236.5
[M+K]+	495.323508	213.0
[M+H-H2O]+	439.357610	211.8
[M+HCOO]-	501.358551	217.9
[M+CH3COO]-	515.374201	235.5
[M+Na-2H]-	477.335016	210.9
[M]+	456.35980142	211.4
[M]-	456.36089858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

216.6

[M+Na]+

479.349568

219.4

[M-H]-

455.353074

216.9

[M+NH4]+

474.394173

236.5

[M+K]+

495.323508

213.0

[M+H-H2O]+

439.357610

211.8

[M+HCOO]-

501.358551

217.9

[M+CH3COO]-

515.374201

235.5

[M+Na-2H]-

477.335016

210.9

[M]+

456.35980142

211.4

[M]-

456.36089858

211.4

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

Trametenolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe