CID 6440870

Dehydroretrorsine

Structural Information

Molecular Formula
C18H23NO6
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C
InChI
InChI=1S/C18H23NO6/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/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1
InChIKey
HEVMYCOMWSDUCL-UQLKVITLSA-N
Compound name
(1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

349.15253 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15981 176.3
[M+Na]+ 372.14175 184.0
[M-H]- 348.14525 176.9
[M+NH4]+ 367.18635 189.9
[M+K]+ 388.11569 182.8
[M+H-H2O]+ 332.14979 176.4
[M+HCOO]- 394.15073 187.4
[M+CH3COO]- 408.16638 203.2
[M+Na-2H]- 370.12720 175.5
[M]+ 349.15198 175.2
[M]- 349.15308 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.