Melianol (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2C5C[C@@H](O[C@H]5O)C6C(O6)(C)C)C

InChI

InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17?,18-,19+,21-,22?,23+,24?,25-,28-,29+,30-/m1/s1

InChIKey

DABHSVCBZNIZDT-WFJMIKGLSA-N

Compound name

(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol

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]+	473.362536	204.4
[M+Na]+	495.344478	211.9
[M-H]-	471.347984	213.6
[M+NH4]+	490.389083	220.2
[M+K]+	511.318418	210.4
[M+H-H2O]+	455.352520	201.8
[M+HCOO]-	517.353461	204.1
[M+CH3COO]-	531.369111	211.7
[M+Na-2H]-	493.329926	201.6
[M]+	472.35471142	205.2
[M]-	472.35580858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

204.4

[M+Na]+

495.344478

211.9

[M-H]-

471.347984

213.6

[M+NH4]+

490.389083

220.2

[M+K]+

511.318418

210.4

[M+H-H2O]+

455.352520

201.8

[M+HCOO]-

517.353461

204.1

[M+CH3COO]-

531.369111

211.7

[M+Na-2H]-

493.329926

201.6

[M]+

472.35471142

205.2

[M]-

472.35580858

205.2

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

Melianol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe