Ns00117836 (C29H32ClNO7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	542.193976	227.4
[M+Na]+	564.175918	233.5
[M-H]-	540.179424	236.3
[M+NH4]+	559.220523	234.8
[M+K]+	580.149858	228.8
[M+H-H2O]+	524.183960	220.9
[M+HCOO]-	586.184901	232.3
[M+CH3COO]-	600.200551	233.7
[M+Na-2H]-	562.161366	219.8
[M]+	541.18615142	230.6
[M]-	541.18724858	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.193976

227.4

[M+Na]+

564.175918

233.5

[M-H]-

540.179424

236.3

[M+NH4]+

559.220523

234.8

[M+K]+

580.149858

228.8

[M+H-H2O]+

524.183960

220.9

[M+HCOO]-

586.184901

232.3

[M+CH3COO]-

600.200551

233.7

[M+Na-2H]-

562.161366

219.8

[M]+

541.18615142

230.6

[M]-

541.18724858

230.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe