PubChemLite - Lucidenic acid m (C27H42O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O

InChI

InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33)

InChIKey

DPRVTGUHOBXEIW-UHFFFAOYSA-N

Compound name

4-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

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]+	463.30541	209.5
[M+Na]+	485.28735	215.1
[M-H]-	461.29085	208.6
[M+NH4]+	480.33195	228.5
[M+K]+	501.26129	210.2
[M+H-H2O]+	445.29539	207.3
[M+HCOO]-	507.29633	210.1
[M+CH3COO]-	521.31198	233.5
[M+Na-2H]-	483.27280	206.3
[M]+	462.29758	207.0
[M]-	462.29868	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.30541

209.5

[M+Na]+

485.28735

215.1

[M-H]-

461.29085

208.6

[M+NH4]+

480.33195

228.5

[M+K]+

501.26129

210.2

[M+H-H2O]+

445.29539

207.3

[M+HCOO]-

507.29633

210.1

[M+CH3COO]-

521.31198

233.5

[M+Na-2H]-

483.27280

206.3

[M]+

462.29758

207.0

[M]-

462.29868

207.0

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

Lucidenic acid m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe