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]+ 356.20678 186.9
[M+Na]+ 378.18872 189.9
[M-H]- 354.19222 187.9
[M+NH4]+ 373.23332 202.0
[M+K]+ 394.16266 190.2
[M+H-H2O]+ 338.19676 181.9
[M+HCOO]- 400.19770 200.0
[M+CH3COO]- 414.21335 212.3
[M+Na-2H]- 376.17417 182.4
[M]+ 355.19895 190.9
[M]- 355.20005 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.