PubChemLite - Scopadulciol (C27H36O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O

InChI

InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1

InChIKey

CFPMRJFTBKYCRR-FHEPDVDLSA-N

Compound name

[(1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate

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]+	425.26863	206.3
[M+Na]+	447.25057	210.7
[M-H]-	423.25407	211.1
[M+NH4]+	442.29517	227.6
[M+K]+	463.22451	204.8
[M+H-H2O]+	407.25861	197.5
[M+HCOO]-	469.25955	212.5
[M+CH3COO]-	483.27520	213.0
[M+Na-2H]-	445.23602	206.0
[M]+	424.26080	202.0
[M]-	424.26190	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.26863

206.3

[M+Na]+

447.25057

210.7

[M-H]-

423.25407

211.1

[M+NH4]+

442.29517

227.6

[M+K]+

463.22451

204.8

[M+H-H2O]+

407.25861

197.5

[M+HCOO]-

469.25955

212.5

[M+CH3COO]-

483.27520

213.0

[M+Na-2H]-

445.23602

206.0

[M]+

424.26080

202.0

[M]-

424.26190

202.0

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

Scopadulciol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe