PubChemLite - Ganosporeric acid a (C30H38O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)

InChIKey

AKWNYHCILPEENZ-UHFFFAOYSA-N

Compound name

2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)heptanoic 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]+	527.26393	208.9
[M+Na]+	549.24587	215.1
[M-H]-	525.24937	211.3
[M+NH4]+	544.29047	226.5
[M+K]+	565.21981	212.3
[M+H-H2O]+	509.25391	207.4
[M+HCOO]-	571.25485	212.1
[M+CH3COO]-	585.27050	252.5
[M+Na-2H]-	547.23132	205.2
[M]+	526.25610	211.2
[M]-	526.25720	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.26393

208.9

[M+Na]+

549.24587

215.1

[M-H]-

525.24937

211.3

[M+NH4]+

544.29047

226.5

[M+K]+

565.21981

212.3

[M+H-H2O]+

509.25391

207.4

[M+HCOO]-

571.25485

212.1

[M+CH3COO]-

585.27050

252.5

[M+Na-2H]-

547.23132

205.2

[M]+

526.25610

211.2

[M]-

526.25720

211.2

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

Ganosporeric acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe