Lucidumol a (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22,24,33-34H,9-17H2,1-8H3/t18-,19-,22+,24+,28-,29-,30+/m1/s1

InChIKey

LVGCWXNRZNCAJG-AMKDLFIQSA-N

Compound name

(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-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]+	473.362536	216.5
[M+Na]+	495.344478	220.6
[M-H]-	471.347984	217.2
[M+NH4]+	490.389083	236.1
[M+K]+	511.318418	215.4
[M+H-H2O]+	455.352520	213.1
[M+HCOO]-	517.353461	217.4
[M+CH3COO]-	531.369111	239.2
[M+Na-2H]-	493.329926	214.0
[M]+	472.35471142	213.8
[M]-	472.35580858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

216.5

[M+Na]+

495.344478

220.6

[M-H]-

471.347984

217.2

[M+NH4]+

490.389083

236.1

[M+K]+

511.318418

215.4

[M+H-H2O]+

455.352520

213.1

[M+HCOO]-

517.353461

217.4

[M+CH3COO]-

531.369111

239.2

[M+Na-2H]-

493.329926

214.0

[M]+

472.35471142

213.8

[M]-

472.35580858

213.8

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

Lucidumol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe