PubChemLite - Lucidenicacidd (C29H38O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)

InChIKey

LTJSBYAKDOGXLX-UHFFFAOYSA-N

Compound name

4-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[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]+	515.26393	208.4
[M+Na]+	537.24587	215.2
[M-H]-	513.24937	211.2
[M+NH4]+	532.29047	226.8
[M+K]+	553.21981	212.4
[M+H-H2O]+	497.25391	206.3
[M+HCOO]-	559.25485	212.8
[M+CH3COO]-	573.27050	248.8
[M+Na-2H]-	535.23132	205.9
[M]+	514.25610	211.6
[M]-	514.25720	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.26393

208.4

[M+Na]+

537.24587

215.2

[M-H]-

513.24937

211.2

[M+NH4]+

532.29047

226.8

[M+K]+

553.21981

212.4

[M+H-H2O]+

497.25391

206.3

[M+HCOO]-

559.25485

212.8

[M+CH3COO]-

573.27050

248.8

[M+Na-2H]-

535.23132

205.9

[M]+

514.25610

211.6

[M]-

514.25720

211.6

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

Lucidenicacidd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe