(+)-ganoderic acid theta (C30H42O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O8/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/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+

InChIKey

FKJPUWHTFMQAOG-RVDMUPIBSA-N

Compound name

(E)-6-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-4-hydroxy-2-methylhept-2-enoic 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]+	531.295236	217.7
[M+Na]+	553.277178	222.3
[M-H]-	529.280684	216.2
[M+NH4]+	548.321783	233.4
[M+K]+	569.251118	218.9
[M+H-H2O]+	513.285220	217.2
[M+HCOO]-	575.286161	216.0
[M+CH3COO]-	589.301811	247.8
[M+Na-2H]-	551.262626	212.5
[M]+	530.28741142	216.5
[M]-	530.28850858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.295236

217.7

[M+Na]+

553.277178

222.3

[M-H]-

529.280684

216.2

[M+NH4]+

548.321783

233.4

[M+K]+

569.251118

218.9

[M+H-H2O]+

513.285220

217.2

[M+HCOO]-

575.286161

216.0

[M+CH3COO]-

589.301811

247.8

[M+Na-2H]-

551.262626

212.5

[M]+

530.28741142

216.5

[M]-

530.28850858

216.5

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

(+)-ganoderic acid theta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe