PubChemLite - Trichosetin(1-) (C21H29NO4)

Structural Information

Molecular Formula

SMILES

C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)CO)/O)C

InChI

InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1

InChIKey

TYCWBBBQIATAJE-GEZPOGBYSA-N

Compound name

(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione

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]+	360.21694	188.9
[M+Na]+	382.19888	193.4
[M-H]-	358.20238	189.9
[M+NH4]+	377.24348	203.2
[M+K]+	398.17282	186.8
[M+H-H2O]+	342.20692	183.3
[M+HCOO]-	404.20786	197.1
[M+CH3COO]-	418.22351	210.3
[M+Na-2H]-	380.18433	183.0
[M]+	359.20911	181.3
[M]-	359.21021	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.21694

188.9

[M+Na]+

382.19888

193.4

[M-H]-

358.20238

189.9

[M+NH4]+

377.24348

203.2

[M+K]+

398.17282

186.8

[M+H-H2O]+

342.20692

183.3

[M+HCOO]-

404.20786

197.1

[M+CH3COO]-

418.22351

210.3

[M+Na-2H]-

380.18433

183.0

[M]+

359.20911

181.3

[M]-

359.21021

181.3

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

Trichosetin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe