PubChemLite - Dehydrobrowniine (C25H39NO7)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)OC)COC

InChI

InChI=1S/C25H39NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-17,19-21,28-29H,6-12H2,1-5H3

InChIKey

MWOQLGAENOKSHS-UHFFFAOYSA-N

Compound name

11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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]+	466.27992	205.6
[M+Na]+	488.26186	210.7
[M-H]-	464.26536	204.1
[M+NH4]+	483.30646	227.7
[M+K]+	504.23580	205.9
[M+H-H2O]+	448.26990	199.1
[M+HCOO]-	510.27084	205.3
[M+CH3COO]-	524.28649	237.8
[M+Na-2H]-	486.24731	206.0
[M]+	465.27209	209.3
[M]-	465.27319	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.27992

205.6

[M+Na]+

488.26186

210.7

[M-H]-

464.26536

204.1

[M+NH4]+

483.30646

227.7

[M+K]+

504.23580

205.9

[M+H-H2O]+

448.26990

199.1

[M+HCOO]-

510.27084

205.3

[M+CH3COO]-

524.28649

237.8

[M+Na-2H]-

486.24731

206.0

[M]+

465.27209

209.3

[M]-

465.27319

209.3

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

Dehydrobrowniine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe