PubChemLite - (1s,5r,13r,14r,17r)-3-methyl-12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol (C17H19NO3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H]2CC3=C4C(=C(C=C3)O)O[C@@H]5[C@@]4(C1)[C@@H]2C=C[C@H]5O

InChI

InChI=1S/C17H19NO3/c1-18-7-10-6-9-2-4-12(19)15-14(9)17(8-18)11(10)3-5-13(20)16(17)21-15/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1

InChIKey

ICXVGHUORQNRQF-NOSXKOESSA-N

Compound name

(1S,5R,13R,14R,17R)-3-methyl-12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-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]+	286.14378	164.0
[M+Na]+	308.12572	171.3
[M-H]-	284.12922	166.3
[M+NH4]+	303.17032	183.9
[M+K]+	324.09966	167.0
[M+H-H2O]+	268.13376	156.5
[M+HCOO]-	330.13470	172.7
[M+CH3COO]-	344.15035	174.0
[M+Na-2H]-	306.11117	168.6
[M]+	285.13595	162.7
[M]-	285.13705	162.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

286.14378

164.0

[M+Na]+

308.12572

171.3

[M-H]-

284.12922

166.3

[M+NH4]+

303.17032

183.9

[M+K]+

324.09966

167.0

[M+H-H2O]+

268.13376

156.5

[M+HCOO]-

330.13470

172.7

[M+CH3COO]-

344.15035

174.0

[M+Na-2H]-

306.11117

168.6

[M]+

285.13595

162.7

[M]-

285.13705

162.7

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

(1s,5r,13r,14r,17r)-3-methyl-12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe