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]+ 572.168176 228.8
[M+Na]+ 594.150118 234.2
[M-H]- 570.153624 236.9
[M+NH4]+ 589.194723 234.1
[M+K]+ 610.124058 231.4
[M+H-H2O]+ 554.158160 223.4
[M+HCOO]- 616.159101 231.7
[M+CH3COO]- 630.174751 246.0
[M+Na-2H]- 592.135566 220.6
[M]+ 571.16035142 232.6
[M]- 571.16144858 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.