CID 154700127

Ns00117836

Structural Information

Molecular Formula
C29H32ClNO7
SMILES
CC1(CC2=C(C(=C(N2C1)CC(=O)OC[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)O)O)O)O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)C
InChI
InChI=1S/C29H32ClNO7/c1-29(2)13-20-24(16-6-4-3-5-7-16)23(17-8-10-18(30)11-9-17)19(31(20)15-29)12-22(32)37-14-21-25(33)26(34)27(35)28(36)38-21/h3-11,21,25-28,33-36H,12-15H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1
InChIKey
YXNIWVFDFGNCED-NNVCNDCRSA-N
Compound name
[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.19398 227.6
[M+Na]+ 564.17592 238.9
[M+NH4]+ 559.22052 233.5
[M+K]+ 580.14986 235.6
[M-H]- 540.17942 232.9
[M+Na-2H]- 562.16137 230.7
[M]+ 541.18615 230.9
[M]- 541.18725 230.9
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.