CID 32763

N-(7-hydroxy-6,7-dihydro-5h-pyrrolizin-1-ylmethyl)heliotrinium chloride

Structural Information

Molecular Formula
C24H37N2O6
SMILES
CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4C(CCN4C=C3)O)O
InChI
InChI=1S/C24H37N2O6/c1-15(2)24(30,16(3)31-4)23(29)32-14-18-7-11-26(12-8-20(28)22(18)26)13-17-5-9-25-10-6-19(27)21(17)25/h5,7,9,15-16,19-20,22,27-28,30H,6,8,10-14H2,1-4H3/q+1/t16?,19?,20-,22?,24?,26?/m0/s1
InChIKey
SRKOVSFFLQJSGJ-GGRACWGRSA-N
Compound name
[(7S)-7-hydroxy-4-[(7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl)methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.26517 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.27245 211.9
[M+Na]+ 472.25439 213.8
[M-H]- 448.25789 214.8
[M+NH4]+ 467.29899 226.8
[M+K]+ 488.22833 206.7
[M+H-H2O]+ 432.26243 211.4
[M+HCOO]- 494.26337 220.2
[M+CH3COO]- 508.27902 217.6
[M+Na-2H]- 470.23984 207.7
[M]+ 449.26462 212.1
[M]- 449.26572 212.1
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.