PubChemLite - Llsadfzhwmebhh-uhfffaoysa-n (C19H23NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23C=C([C@H](C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC

InChI

InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1

InChIKey

LLSADFZHWMEBHH-TYILLQQXSA-N

Compound name

(1S,9R,12S)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

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]+	330.17000	178.1
[M+Na]+	352.15194	186.0
[M-H]-	328.15544	180.5
[M+NH4]+	347.19654	194.5
[M+K]+	368.12588	181.6
[M+H-H2O]+	312.15998	169.6
[M+HCOO]-	374.16092	189.4
[M+CH3COO]-	388.17657	187.5
[M+Na-2H]-	350.13739	182.0
[M]+	329.16217	178.3
[M]-	329.16327	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

178.1

[M+Na]+

352.15194

186.0

[M-H]-

328.15544

180.5

[M+NH4]+

347.19654

194.5

[M+K]+

368.12588

181.6

[M+H-H2O]+

312.15998

169.6

[M+HCOO]-

374.16092

189.4

[M+CH3COO]-

388.17657

187.5

[M+Na-2H]-

350.13739

182.0

[M]+

329.16217

178.3

[M]-

329.16327

178.3

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

Llsadfzhwmebhh-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe