PubChemLite - Dorsmanin e (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C3=C(C4=C2O[C@@H](CC4=O)C5=CC(=C(C=C5)O)O)OC(CC3)(C)C)C

InChI

InChI=1S/C25H28O6/c1-24(2)9-7-14-21(30-24)15-8-10-25(3,4)31-23(15)20-18(28)12-19(29-22(14)20)13-5-6-16(26)17(27)11-13/h5-6,11,19,26-27H,7-10,12H2,1-4H3/t19-/m0/s1

InChIKey

JZNUJZPOJAHBOH-IBGZPJMESA-N

Compound name

(4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-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]+	425.19588	202.7
[M+Na]+	447.17782	210.9
[M-H]-	423.18132	210.9
[M+NH4]+	442.22242	214.4
[M+K]+	463.15176	210.0
[M+H-H2O]+	407.18586	192.9
[M+HCOO]-	469.18680	208.3
[M+CH3COO]-	483.20245	211.0
[M+Na-2H]-	445.16327	205.7
[M]+	424.18805	203.3
[M]-	424.18915	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

202.7

[M+Na]+

447.17782

210.9

[M-H]-

423.18132

210.9

[M+NH4]+

442.22242

214.4

[M+K]+

463.15176

210.0

[M+H-H2O]+

407.18586

192.9

[M+HCOO]-

469.18680

208.3

[M+CH3COO]-

483.20245

211.0

[M+Na-2H]-

445.16327

205.7

[M]+

424.18805

203.3

[M]-

424.18915

203.3

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

Dorsmanin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe