PubChemLite - Desoxymorellin (C33H38O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1

InChIKey

VZQQLPACAVHZQT-JTMUNMDNSA-N

Compound name

(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

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]+	531.27413	218.9
[M+Na]+	553.25607	225.0
[M-H]-	529.25957	221.3
[M+NH4]+	548.30067	235.5
[M+K]+	569.23001	222.1
[M+H-H2O]+	513.26411	208.2
[M+HCOO]-	575.26505	215.1
[M+CH3COO]-	589.28070	224.1
[M+Na-2H]-	551.24152	220.3
[M]+	530.26630	226.1
[M]-	530.26740	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27413

218.9

[M+Na]+

553.25607

225.0

[M-H]-

529.25957

221.3

[M+NH4]+

548.30067

235.5

[M+K]+

569.23001

222.1

[M+H-H2O]+

513.26411

208.2

[M+HCOO]-

575.26505

215.1

[M+CH3COO]-

589.28070

224.1

[M+Na-2H]-

551.24152

220.3

[M]+

530.26630

226.1

[M]-

530.26740

226.1

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

Desoxymorellin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe