PubChemLite - Dihydroisomorellin (C33H38O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1O[C@@]45C(C3=O)C[C@H]6CC4C(O[C@@]5(C6=O)C/C=C(\C)/C=O)(C)C)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1

InChIKey

ORNMPVMTDJIPQS-NXABCWRFSA-N

Compound name

(E)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal

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]+	547.26908	219.7
[M+Na]+	569.25102	224.8
[M-H]-	545.25452	221.5
[M+NH4]+	564.29562	235.3
[M+K]+	585.22496	222.3
[M+H-H2O]+	529.25906	209.5
[M+HCOO]-	591.26000	214.8
[M+CH3COO]-	605.27565	224.3
[M+Na-2H]-	567.23647	221.2
[M]+	546.26125	226.4
[M]-	546.26235	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.26908

219.7

[M+Na]+

569.25102

224.8

[M-H]-

545.25452

221.5

[M+NH4]+

564.29562

235.3

[M+K]+

585.22496

222.3

[M+H-H2O]+

529.25906

209.5

[M+HCOO]-

591.26000

214.8

[M+CH3COO]-

605.27565

224.3

[M+Na-2H]-

567.23647

221.2

[M]+

546.26125

226.4

[M]-

546.26235

226.4

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

Dihydroisomorellin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe