CID 72614

Jaconine hcl

Structural Information

Molecular Formula
C18H26ClNO6
SMILES
C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O
InChI
InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+/m1/s1
InChIKey
CKPJPJSVQMEGBC-SQEGYQCZSA-N
Compound name
(1R,4R,6R,7R,17R)-4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

387.14487 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15215 184.6
[M+Na]+ 410.13409 192.4
[M-H]- 386.13759 185.0
[M+NH4]+ 405.17869 199.4
[M+K]+ 426.10803 191.0
[M+H-H2O]+ 370.14213 186.3
[M+HCOO]- 432.14307 188.5
[M+CH3COO]- 446.15872 209.2
[M+Na-2H]- 408.11954 182.9
[M]+ 387.14432 184.7
[M]- 387.14542 184.7
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.