CID 122706420

(1r,4z,6r,7r)-4-ethylidene-7,14-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Structural Information

Molecular Formula
C18H26NO6
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)O)(C)O)C
InChI
InChI=1S/C18H26NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22-23H,6-10H2,1-3H3/q+1/b12-4-/t11-,14-,15?,18-,19?/m1/s1
InChIKey
QIXCUXOLMTWWKN-XTCJGUPPSA-N
Compound name
(1R,4Z,6R,7R)-4-ethylidene-7,14-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

352.17603 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18331 174.7
[M+Na]+ 375.16525 182.1
[M-H]- 351.16875 175.3
[M+NH4]+ 370.20985 190.0
[M+K]+ 391.13919 175.3
[M+H-H2O]+ 335.17329 178.1
[M+HCOO]- 397.17423 183.8
[M+CH3COO]- 411.18988 195.7
[M+Na-2H]- 373.15070 177.4
[M]+ 352.17548 170.7
[M]- 352.17658 170.7
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.