Dihydroxy-(1-hydroxy-1-methyl-ethyl)-methyl-(3-methylbut-2-enyl)[?]one (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C3=C1OCC(C3C4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O

InChI

InChI=1S/C25H28O5/c1-12(2)6-7-14-8-9-15-18-16(25(4,5)29)11-30-24-13(3)10-17(26)20(21(18)24)23(28)19(15)22(14)27/h6,8-10,16,18,26-27,29H,7,11H2,1-5H3

InChIKey

POPMLUXJVYVIMM-UHFFFAOYSA-N

Compound name

6,10-dihydroxy-16-(2-hydroxypropan-2-yl)-12-methyl-5-(3-methylbut-2-enyl)-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-8-one

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]+	409.200936	201.4
[M+Na]+	431.182878	208.2
[M-H]-	407.186384	203.4
[M+NH4]+	426.227483	212.7
[M+K]+	447.156818	204.2
[M+H-H2O]+	391.190920	194.6
[M+HCOO]-	453.191861	207.9
[M+CH3COO]-	467.207511	228.1
[M+Na-2H]-	429.168326	202.0
[M]+	408.19311142	203.5
[M]-	408.19420858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.200936

201.4

[M+Na]+

431.182878

208.2

[M-H]-

407.186384

203.4

[M+NH4]+

426.227483

212.7

[M+K]+

447.156818

204.2

[M+H-H2O]+

391.190920

194.6

[M+HCOO]-

453.191861

207.9

[M+CH3COO]-

467.207511

228.1

[M+Na-2H]-

429.168326

202.0

[M]+

408.19311142

203.5

[M]-

408.19420858

203.5

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

Dihydroxy-(1-hydroxy-1-methyl-ethyl)-methyl-(3-methylbut-2-enyl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe