PubChemLite - 17,18-epoxy-17-hydroxycur-19-ene (C19H22N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=CCOC([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O

InChI

InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18?,19+/m0/s1

InChIKey

UFUDXCDPABDFHK-OZGWKUSCSA-N

Compound name

(4S,12S,13R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol

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]+	311.17540	170.9
[M+Na]+	333.15734	177.2
[M-H]-	309.16084	173.4
[M+NH4]+	328.20194	190.2
[M+K]+	349.13128	171.5
[M+H-H2O]+	293.16538	164.0
[M+HCOO]-	355.16632	176.7
[M+CH3COO]-	369.18197	179.2
[M+Na-2H]-	331.14279	173.1
[M]+	310.16757	165.2
[M]-	310.16867	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.17540

170.9

[M+Na]+

333.15734

177.2

[M-H]-

309.16084

173.4

[M+NH4]+

328.20194

190.2

[M+K]+

349.13128

171.5

[M+H-H2O]+

293.16538

164.0

[M+HCOO]-

355.16632

176.7

[M+CH3COO]-

369.18197

179.2

[M+Na-2H]-

331.14279

173.1

[M]+

310.16757

165.2

[M]-

310.16867

165.2

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

17,18-epoxy-17-hydroxycur-19-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe