3-epicrinamine (C17H19NO4)

Structural Information

Molecular Formula

SMILES

CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O

InChI

InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1

InChIKey

YGPRSGKVLATIHT-HSHDSVGOSA-N

Compound name

(1S,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-tetraen-18-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]+	302.138676	164.9
[M+Na]+	324.120618	173.0
[M-H]-	300.124124	170.8
[M+NH4]+	319.165223	184.6
[M+K]+	340.094558	170.7
[M+H-H2O]+	284.128660	158.8
[M+HCOO]-	346.129601	176.8
[M+CH3COO]-	360.145251	176.2
[M+Na-2H]-	322.106066	168.5
[M]+	301.13085142	165.7
[M]-	301.13194858	165.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.138676

164.9

[M+Na]+

324.120618

173.0

[M-H]-

300.124124

170.8

[M+NH4]+

319.165223

184.6

[M+K]+

340.094558

170.7

[M+H-H2O]+

284.128660

158.8

[M+HCOO]-

346.129601

176.8

[M+CH3COO]-

360.145251

176.2

[M+Na-2H]-

322.106066

168.5

[M]+

301.13085142

165.7

[M]-

301.13194858

165.7

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

3-epicrinamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe