PubChemLite - Chembl3331560 (C27H42O9)

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)O)OC(=O)C

InChI

InChI=1S/C27H42O9/c1-6-22(34-18(2)28)15-13-21(31)14-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,14,16,21-26,31H,6,8,10-13,15,17H2,1-5H3/b9-7-,16-14+/t21-,22?,23+,24+,25-,26+/m0/s1

InChIKey

CUCRZDJHVWSMQX-XDIGYSIZSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-hydroxyoct-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]+	511.29018	226.8
[M+Na]+	533.27212	237.4
[M-H]-	509.27562	228.8
[M+NH4]+	528.31672	239.3
[M+K]+	549.24606	232.5
[M+H-H2O]+	493.28016	231.5
[M+HCOO]-	555.28110	233.6
[M+CH3COO]-	569.29675	241.4
[M+Na-2H]-	531.25757	216.7
[M]+	510.28235	227.3
[M]-	510.28345	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.29018

226.8

[M+Na]+

533.27212

237.4

[M-H]-

509.27562

228.8

[M+NH4]+

528.31672

239.3

[M+K]+

549.24606

232.5

[M+H-H2O]+

493.28016

231.5

[M+HCOO]-

555.28110

233.6

[M+CH3COO]-

569.29675

241.4

[M+Na-2H]-

531.25757

216.7

[M]+

510.28235

227.3

[M]-

510.28345

227.3

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

Chembl3331560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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