PubChemLite - Pancratine (C17H19NO5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2[C@H](C4=CC5=C(C=C34)OCO5)O)O

InChI

InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16+,17+/m1/s1

InChIKey

ZSTPNQLNQBRLQF-UAQFGPKRSA-N

Compound name

(1S,11S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-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]+	318.13358	168.0
[M+Na]+	340.11552	176.3
[M-H]-	316.11902	173.0
[M+NH4]+	335.16012	186.6
[M+K]+	356.08946	174.0
[M+H-H2O]+	300.12356	162.6
[M+HCOO]-	362.12450	178.5
[M+CH3COO]-	376.14015	178.8
[M+Na-2H]-	338.10097	171.1
[M]+	317.12575	169.1
[M]-	317.12685	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.13358

168.0

[M+Na]+

340.11552

176.3

[M-H]-

316.11902

173.0

[M+NH4]+

335.16012

186.6

[M+K]+

356.08946

174.0

[M+H-H2O]+

300.12356

162.6

[M+HCOO]-

362.12450

178.5

[M+CH3COO]-

376.14015

178.8

[M+Na-2H]-

338.10097

171.1

[M]+

317.12575

169.1

[M]-

317.12685

169.1

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

Pancratine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe