CID 154699777

Ns00117512

Structural Information

Molecular Formula
C29H30ClNO9
SMILES
CC1(CC2=C(C(=C(N2C1)CC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)O)C
InChI
InChI=1S/C29H30ClNO9/c1-29(2)12-19-22(15-5-9-17(32)10-6-15)21(14-3-7-16(30)8-4-14)18(31(19)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28?/m0/s1
InChIKey
LXLRVOZCAXHOTL-TXZJZKILSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.1609 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.16818 228.8
[M+Na]+ 594.15012 234.2
[M-H]- 570.15362 236.9
[M+NH4]+ 589.19472 234.1
[M+K]+ 610.12406 231.4
[M+H-H2O]+ 554.15816 223.4
[M+HCOO]- 616.15910 231.7
[M+CH3COO]- 630.17475 246.0
[M+Na-2H]- 592.13557 220.6
[M]+ 571.16035 232.6
[M]- 571.16145 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.