Ganodermanontriol (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1

InChIKey

KASALCUNLBTNAA-LIPCCPSCSA-N

Compound name

(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

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	220.0
[M+Na]+	495.344478	223.5
[M-H]-	471.347984	219.5
[M+NH4]+	490.389083	238.8
[M+K]+	511.318418	218.0
[M+H-H2O]+	455.352520	216.2
[M+HCOO]-	517.353461	220.7
[M+CH3COO]-	531.369111	236.0
[M+Na-2H]-	493.329926	218.2
[M]+	472.35471142	217.3
[M]-	472.35580858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

220.0

[M+Na]+

495.344478

223.5

[M-H]-

471.347984

219.5

[M+NH4]+

490.389083

238.8

[M+K]+

511.318418

218.0

[M+H-H2O]+

455.352520

216.2

[M+HCOO]-

517.353461

220.7

[M+CH3COO]-

531.369111

236.0

[M+Na-2H]-

493.329926

218.2

[M]+

472.35471142

217.3

[M]-

472.35580858

217.3

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

Ganodermanontriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe