Isorosmanol (C20H26O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O

InChI

InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1

InChIKey

UXVPWKDITRJELA-CLWJZODNSA-N

Compound name

(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-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]+	347.185276	181.1
[M+Na]+	369.167218	186.7
[M-H]-	345.170724	180.0
[M+NH4]+	364.211823	200.1
[M+K]+	385.141158	184.1
[M+H-H2O]+	329.175260	174.3
[M+HCOO]-	391.176201	183.0
[M+CH3COO]-	405.191851	188.7
[M+Na-2H]-	367.152666	186.0
[M]+	346.17745142	182.8
[M]-	346.17854858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

181.1

[M+Na]+

369.167218

186.7

[M-H]-

345.170724

180.0

[M+NH4]+

364.211823

200.1

[M+K]+

385.141158

184.1

[M+H-H2O]+

329.175260

174.3

[M+HCOO]-

391.176201

183.0

[M+CH3COO]-

405.191851

188.7

[M+Na-2H]-

367.152666

186.0

[M]+

346.17745142

182.8

[M]-

346.17854858

182.8

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

Isorosmanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe