CID 76972338

Retrorsine-n-oxide

Structural Information

Molecular Formula
C18H25NO7
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-BJODLBMNSA-N
Compound name
(1R,4Z,6R,7S,14S,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

compound 2d structure
5
Annotation Hits

8
References

14
Patents

367.16312 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17040 180.4
[M+Na]+ 390.15234 188.0
[M+NH4]+ 385.19694 187.1
[M+K]+ 406.12628 187.1
[M-H]- 366.15584 181.4
[M+Na-2H]- 388.13779 178.7
[M]+ 367.16257 181.3
[M]- 367.16367 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe