PubChemLite - Retrorsine (C18H25NO6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

InChI

InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

InChIKey

BCJMNZRQJAVDLD-CQRYIUNCSA-N

Compound name

(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[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]+	352.17546	177.8
[M+Na]+	374.15740	184.5
[M-H]-	350.16090	177.9
[M+NH4]+	369.20200	191.1
[M+K]+	390.13134	183.4
[M+H-H2O]+	334.16544	178.0
[M+HCOO]-	396.16638	187.4
[M+CH3COO]-	410.18203	203.7
[M+Na-2H]-	372.14285	176.0
[M]+	351.16763	175.3
[M]-	351.16873	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17546

177.8

[M+Na]+

374.15740

184.5

[M-H]-

350.16090

177.9

[M+NH4]+

369.20200

191.1

[M+K]+

390.13134

183.4

[M+H-H2O]+

334.16544

178.0

[M+HCOO]-

396.16638

187.4

[M+CH3COO]-

410.18203

203.7

[M+Na-2H]-

372.14285

176.0

[M]+

351.16763

175.3

[M]-

351.16873

175.3

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

Retrorsine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe