PubChemLite - Chebi:169935 (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(NC(=C3)CC(C)C)O

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/h8,12,14-16,21-23,27,29H,9-11,13H2,1-7H3/b17-8+/t16-,21+,22-,23+,26+/m1/s1

InChIKey

BRLJQQRCZWPKFP-YTNSACSQSA-N

Compound name

[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-[2-hydroxy-5-(2-methylpropyl)-1H-pyrrol-3-yl]methanone

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	202.4
[M+Na]+	420.28729	206.2
[M-H]-	396.29079	204.9
[M+NH4]+	415.33189	216.2
[M+K]+	436.26123	200.1
[M+H-H2O]+	380.29533	196.2
[M+HCOO]-	442.29627	210.7
[M+CH3COO]-	456.31192	225.8
[M+Na-2H]-	418.27274	193.7
[M]+	397.29752	198.6
[M]-	397.29862	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.30535

202.4

[M+Na]+

420.28729

206.2

[M-H]-

396.29079

204.9

[M+NH4]+

415.33189

216.2

[M+K]+

436.26123

200.1

[M+H-H2O]+

380.29533

196.2

[M+HCOO]-

442.29627

210.7

[M+CH3COO]-

456.31192

225.8

[M+Na-2H]-

418.27274

193.7

[M]+

397.29752

198.6

[M]-

397.29862

198.6

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

Chebi:169935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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