PubChemLite - Chembl119540 (C18H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C([C@@H]1CCC3=CC(=C(C=C23)O)CO)(C)CO)O

InChI

InChI=1S/C18H26O4/c1-17-6-5-16(22)18(2,10-20)15(17)4-3-11-7-12(9-19)14(21)8-13(11)17/h7-8,15-16,19-22H,3-6,9-10H2,1-2H3/t15-,16-,17-,18?/m1/s1

InChIKey

OVWWJPDVMIKQJH-NGHJQRJNSA-N

Compound name

(2R,4aS,10aR)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

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]+	307.19038	173.3
[M+Na]+	329.17232	180.3
[M-H]-	305.17582	173.0
[M+NH4]+	324.21692	192.2
[M+K]+	345.14626	175.1
[M+H-H2O]+	289.18036	168.4
[M+HCOO]-	351.18130	183.0
[M+CH3COO]-	365.19695	199.2
[M+Na-2H]-	327.15777	176.5
[M]+	306.18255	169.6
[M]-	306.18365	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.19038

173.3

[M+Na]+

329.17232

180.3

[M-H]-

305.17582

173.0

[M+NH4]+

324.21692

192.2

[M+K]+

345.14626

175.1

[M+H-H2O]+

289.18036

168.4

[M+HCOO]-

351.18130

183.0

[M+CH3COO]-

365.19695

199.2

[M+Na-2H]-

327.15777

176.5

[M]+

306.18255

169.6

[M]-

306.18365

169.6

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

Chembl119540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe