Demethylzeylasteral (C29H36O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O

InChI

InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1

InChIKey

ZDZSFWLPCFRASW-CPISFEQASA-N

Compound name

(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

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]+	481.25848	212.3
[M+Na]+	503.24042	220.4
[M-H]-	479.24392	213.7
[M+NH4]+	498.28502	231.5
[M+K]+	519.21436	215.2
[M+H-H2O]+	463.24846	204.0
[M+HCOO]-	525.24940	213.4
[M+CH3COO]-	539.26505	238.1
[M+Na-2H]-	501.22587	214.8
[M]+	480.25065	210.4
[M]-	480.25175	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25848

212.3

[M+Na]+

503.24042

220.4

[M-H]-

479.24392

213.7

[M+NH4]+

498.28502

231.5

[M+K]+

519.21436

215.2

[M+H-H2O]+

463.24846

204.0

[M+HCOO]-

525.24940

213.4

[M+CH3COO]-

539.26505

238.1

[M+Na-2H]-

501.22587

214.8

[M]+

480.25065

210.4

[M]-

480.25175

210.4

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

Demethylzeylasteral

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe