Ns00117758 (C29H30ClNO8)

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)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

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]+	556.173276	227.4
[M+Na]+	578.155218	232.9
[M-H]-	554.158724	236.4
[M+NH4]+	573.199823	233.8
[M+K]+	594.129158	229.4
[M+H-H2O]+	538.163260	221.3
[M+HCOO]-	600.164201	231.6
[M+CH3COO]-	614.179851	243.7
[M+Na-2H]-	576.140666	219.4
[M]+	555.16545142	230.9
[M]-	555.16654858	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.173276

227.4

[M+Na]+

578.155218

232.9

[M-H]-

554.158724

236.4

[M+NH4]+

573.199823

233.8

[M+K]+

594.129158

229.4

[M+H-H2O]+

538.163260

221.3

[M+HCOO]-

600.164201

231.6

[M+CH3COO]-

614.179851

243.7

[M+Na-2H]-

576.140666

219.4

[M]+

555.16545142

230.9

[M]-

555.16654858

230.9

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

Ns00117758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe