PubChemLite - Ajugain-ii (C28H40O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2C[C@@H]([C@@]3([C@@H](C2C[C@@]1(C)CCC4=CC(=O)OC4)CCC[C@]35CO5)COC(=O)C)OC(=O)C

InChI

InChI=1S/C28H40O7/c1-17-10-21-12-24(35-19(3)30)28(16-33-18(2)29)23(6-5-8-27(28)15-34-27)22(21)13-26(17,4)9-7-20-11-25(31)32-14-20/h11,17,21-24H,5-10,12-16H2,1-4H3/t17-,21?,22?,23-,24+,26-,27+,28+/m1/s1

InChIKey

IKIZRMHKZALIKX-LIWWMMFFSA-N

Compound name

[(2R,3R,4bR,8R,8aR,9S)-9-acetyloxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate

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]+	489.28468	214.8
[M+Na]+	511.26662	219.3
[M-H]-	487.27012	224.0
[M+NH4]+	506.31122	224.2
[M+K]+	527.24056	220.0
[M+H-H2O]+	471.27466	209.9
[M+HCOO]-	533.27560	218.8
[M+CH3COO]-	547.29125	240.0
[M+Na-2H]-	509.25207	212.7
[M]+	488.27685	219.0
[M]-	488.27795	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

214.8

[M+Na]+

511.26662

219.3

[M-H]-

487.27012

224.0

[M+NH4]+

506.31122

224.2

[M+K]+

527.24056

220.0

[M+H-H2O]+

471.27466

209.9

[M+HCOO]-

533.27560

218.8

[M+CH3COO]-

547.29125

240.0

[M+Na-2H]-

509.25207

212.7

[M]+

488.27685

219.0

[M]-

488.27795

219.0

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

Ajugain-ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe