Orientanol c (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC2=C1O[C@@]3([C@]2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)O)O)C

InChI

InChI=1S/C25H26O6/c1-14(2)5-6-16-19(26)8-7-17-22(16)31-25(28)18-11-15-9-10-23(3,4)30-20(15)12-21(18)29-13-24(17,25)27/h5,7-12,26-28H,6,13H2,1-4H3/t24-,25+/m1/s1

InChIKey

MWXSRUJUWMLCJD-RPBOFIJWSA-N

Compound name

(2S,10S)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-2,6,10-triol

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]+	423.18022	200.1
[M+Na]+	445.16216	209.9
[M-H]-	421.16566	205.5
[M+NH4]+	440.20676	216.2
[M+K]+	461.13610	207.5
[M+H-H2O]+	405.17020	193.3
[M+HCOO]-	467.17114	206.6
[M+CH3COO]-	481.18679	209.0
[M+Na-2H]-	443.14761	205.0
[M]+	422.17239	204.4
[M]-	422.17349	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18022

200.1

[M+Na]+

445.16216

209.9

[M-H]-

421.16566

205.5

[M+NH4]+

440.20676

216.2

[M+K]+

461.13610

207.5

[M+H-H2O]+

405.17020

193.3

[M+HCOO]-

467.17114

206.6

[M+CH3COO]-

481.18679

209.0

[M+Na-2H]-

443.14761

205.0

[M]+

422.17239

204.4

[M]-

422.17349

204.4

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

Orientanol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe