CID 92135828

10ehy3d8gy

Structural Information

Molecular Formula
C21H28NO6
SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC[N+]3(C=C2)C)OC1=O)(C)OC(=O)C)C
InChI
InChI=1S/C21H28NO6/c1-6-15-11-13(2)21(4,28-14(3)23)20(25)26-12-16-7-9-22(5)10-8-17(18(16)22)27-19(15)24/h6-7,9,13,17H,8,10-12H2,1-5H3/q+1/b15-6+/t13-,17-,21-,22?/m1/s1
InChIKey
SYWYSTAQDCUFOD-UJYLUETQSA-N
Compound name
[(1R,4E,6R,7R)-4-ethylidene-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.19165 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19893 183.2
[M+Na]+ 413.18087 191.1
[M-H]- 389.18437 186.5
[M+NH4]+ 408.22547 198.3
[M+K]+ 429.15481 185.2
[M+H-H2O]+ 373.18891 186.0
[M+HCOO]- 435.18985 195.0
[M+CH3COO]- 449.20550 207.9
[M+Na-2H]- 411.16632 185.1
[M]+ 390.19110 183.6
[M]- 390.19220 183.6
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.