PubChemLite - (1s,13s,16s,18s)-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-13,18-diol (C17H19NO5)

Structural Information

Molecular Formula

SMILES

CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)O)C4=CC5=C(C=C4CO2)OCO5)O

InChI

InChI=1S/C17H19NO5/c1-18-8-17(20)16(3-2-11(19)5-15(16)18)12-6-14-13(21-9-22-14)4-10(12)7-23-17/h2-4,6,11,15,19-20H,5,7-9H2,1H3/t11-,15+,16+,17-/m1/s1

InChIKey

SJLHMPKOJFHXQA-PWBULWKKSA-N

Compound name

(1S,13S,16S,18S)-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-13,18-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	167.5
[M+Na]+	340.11552	176.2
[M-H]-	316.11902	173.3
[M+NH4]+	335.16012	186.4
[M+K]+	356.08946	174.8
[M+H-H2O]+	300.12356	162.2
[M+HCOO]-	362.12450	176.5
[M+CH3COO]-	376.14015	178.3
[M+Na-2H]-	338.10097	172.3
[M]+	317.12575	168.1
[M]-	317.12685	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.13358

167.5

[M+Na]+

340.11552

176.2

[M-H]-

316.11902

173.3

[M+NH4]+

335.16012

186.4

[M+K]+

356.08946

174.8

[M+H-H2O]+

300.12356

162.2

[M+HCOO]-

362.12450

176.5

[M+CH3COO]-

376.14015

178.3

[M+Na-2H]-

338.10097

172.3

[M]+

317.12575

168.1

[M]-

317.12685

168.1

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

(1s,13s,16s,18s)-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-13,18-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe