CID 154700048

Ns00117758

Structural Information

Molecular Formula
C29H30ClNO8
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=CC=C5)C
InChI
InChI=1S/C29H30ClNO8/c1-29(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(30)11-9-16)18(31(19)14-29)12-20(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h3-11,23-26,28,33-35H,12-14H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m0/s1
InChIKey
WHKFJCYVPLCOGR-TXZJZKILSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-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

555.166 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.17328 227.6
[M+Na]+ 578.15522 237.9
[M+NH4]+ 573.19982 232.5
[M+K]+ 594.12916 236.1
[M-H]- 554.15872 231.9
[M+Na-2H]- 576.14067 230.0
[M]+ 555.16545 230.4
[M]- 555.16655 230.4
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.