PubChemLite - Ns00117577 (C29H30ClNO9)

Structural Information

Molecular Formula

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)O)C5=CC=CC=C5)C

InChI

InChI=1S/C29H30ClNO9/c1-29(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(30)19(32)10-15)17(31(18)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

OIPSDICMVLCYHY-TXZJZKILSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[2-(4-chloro-3-hydroxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Ns00117577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe