PubChemLite - Yucalexin p15 (C20H26O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC(=O)[C@H](C([C@H]1CC=C3C2=CC(=O)[C@]([C@H]3O)(C)C=C)(C)C)O

InChI

InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1

InChIKey

WNHOOXVMGONUHL-XUMBOQAASA-N

Compound name

(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione

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]+	331.19038	173.0
[M+Na]+	353.17232	182.6
[M-H]-	329.17582	175.8
[M+NH4]+	348.21692	194.5
[M+K]+	369.14626	177.6
[M+H-H2O]+	313.18036	168.7
[M+HCOO]-	375.18130	184.0
[M+CH3COO]-	389.19695	210.4
[M+Na-2H]-	351.15777	175.7
[M]+	330.18255	171.4
[M]-	330.18365	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.19038

173.0

[M+Na]+

353.17232

182.6

[M-H]-

329.17582

175.8

[M+NH4]+

348.21692

194.5

[M+K]+

369.14626

177.6

[M+H-H2O]+

313.18036

168.7

[M+HCOO]-

375.18130

184.0

[M+CH3COO]-

389.19695

210.4

[M+Na-2H]-

351.15777

175.7

[M]+

330.18255

171.4

[M]-

330.18365

171.4

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

Yucalexin p15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe