PubChemLite - Chebi:169934 (C26H39NO2)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=C[C@@H](NC3=O)CC(C)C

InChI

InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1

InChIKey

DBHUBRADIOMJGQ-YMBOSVBOSA-N

Compound name

(2S)-4-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

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]+	398.30535	201.5
[M+Na]+	420.28729	205.0
[M-H]-	396.29079	204.9
[M+NH4]+	415.33189	215.8
[M+K]+	436.26123	199.2
[M+H-H2O]+	380.29533	195.1
[M+HCOO]-	442.29627	210.0
[M+CH3COO]-	456.31192	227.8
[M+Na-2H]-	418.27274	192.3
[M]+	397.29752	197.3
[M]-	397.29862	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.30535

201.5

[M+Na]+

420.28729

205.0

[M-H]-

396.29079

204.9

[M+NH4]+

415.33189

215.8

[M+K]+

436.26123

199.2

[M+H-H2O]+

380.29533

195.1

[M+HCOO]-

442.29627

210.0

[M+CH3COO]-

456.31192

227.8

[M+Na-2H]-

418.27274

192.3

[M]+

397.29752

197.3

[M]-

397.29862

197.3

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

Chebi:169934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe