CID 33555

Acetylheliotrine

Structural Information

Molecular Formula
C18H29NO6
SMILES
CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O
InChI
InChI=1S/C18H29NO6/c1-11(2)18(22,12(3)23-5)17(21)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)20/h6,11-12,15-16,22H,7-10H2,1-5H3/t12?,15-,16?,18?/m0/s1
InChIKey
TYFHUMUZGWLROC-OTPKUTMYSA-N
Compound name
[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1995 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.206776 186.9
[M+Na]+ 378.188718 189.9
[M-H]- 354.192224 187.9
[M+NH4]+ 373.233323 202.0
[M+K]+ 394.162658 190.2
[M+H-H2O]+ 338.196760 181.9
[M+HCOO]- 400.197701 200.0
[M+CH3COO]- 414.213351 212.3
[M+Na-2H]- 376.174166 182.4
[M]+ 355.19895142 190.9
[M]- 355.20004858 190.9
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.