PubChemLite - Lucidenic acid j (C27H38O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)

InChIKey

HAVMVUFJSIMVDG-UHFFFAOYSA-N

Compound name

4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[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]+	491.26396	209.4
[M+Na]+	513.24590	215.7
[M-H]-	489.24940	208.6
[M+NH4]+	508.29050	227.0
[M+K]+	529.21984	211.6
[M+H-H2O]+	473.25394	207.9
[M+HCOO]-	535.25488	210.5
[M+CH3COO]-	549.27053	238.6
[M+Na-2H]-	511.23135	207.3
[M]+	490.25613	209.1
[M]-	490.25723	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26396

209.4

[M+Na]+

513.24590

215.7

[M-H]-

489.24940

208.6

[M+NH4]+

508.29050

227.0

[M+K]+

529.21984

211.6

[M+H-H2O]+

473.25394

207.9

[M+HCOO]-

535.25488

210.5

[M+CH3COO]-

549.27053

238.6

[M+Na-2H]-

511.23135

207.3

[M]+

490.25613

209.1

[M]-

490.25723

209.1

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

Lucidenic acid j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe