PubChemLite - Chembl3331559 (C29H44O10)

Structural Information

Molecular Formula

SMILES

CCC(CC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1

InChIKey

UDXSBDAXYCWEFW-ZIQALQBSSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate

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]+	553.30074	237.8
[M+Na]+	575.28268	249.6
[M-H]-	551.28618	242.4
[M+NH4]+	570.32728	255.2
[M+K]+	591.25662	245.5
[M+H-H2O]+	535.29072	244.2
[M+HCOO]-	597.29166	243.8
[M+CH3COO]-	611.30731	250.7
[M+Na-2H]-	573.26813	228.2
[M]+	552.29291	240.1
[M]-	552.29401	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.30074

237.8

[M+Na]+

575.28268

249.6

[M-H]-

551.28618

242.4

[M+NH4]+

570.32728

255.2

[M+K]+

591.25662

245.5

[M+H-H2O]+

535.29072

244.2

[M+HCOO]-

597.29166

243.8

[M+CH3COO]-

611.30731

250.7

[M+Na-2H]-

573.26813

228.2

[M]+

552.29291

240.1

[M]-

552.29401

240.1

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

Chembl3331559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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