PubChemLite - 15503-86-3 (C18H25NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C

InChI

InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1

InChIKey

IDIMIWQPUHURPV-WTWIWYCDSA-N

Compound name

(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

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]+	368.17040	178.8
[M+Na]+	390.15234	184.9
[M-H]-	366.15584	177.7
[M+NH4]+	385.19694	192.4
[M+K]+	406.12628	178.7
[M+H-H2O]+	350.16038	184.1
[M+HCOO]-	412.16132	187.3
[M+CH3COO]-	426.17697	194.6
[M+Na-2H]-	388.13779	181.6
[M]+	367.16257	173.6
[M]-	367.16367	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.17040

178.8

[M+Na]+

390.15234

184.9

[M-H]-

366.15584

177.7

[M+NH4]+

385.19694

192.4

[M+K]+

406.12628

178.7

[M+H-H2O]+

350.16038

184.1

[M+HCOO]-

412.16132

187.3

[M+CH3COO]-

426.17697

194.6

[M+Na-2H]-

388.13779

181.6

[M]+

367.16257

173.6

[M]-

367.16367

173.6

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

15503-86-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe