PubChemLite - Schembl30944795 (C27H37ClO6)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@H](C[C@]1([C@@H](CCC(=O)[C@@H]1C)C)C)/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C

InChI

InChI=1S/C27H37ClO6/c1-7-8-23(31)34-22(13-27(6)16(3)10-12-21(30)18(27)5)15(2)9-11-19-25(32)20(14-29)17(4)24(28)26(19)33/h9,14,16,18,22,32-33H,7-8,10-13H2,1-6H3/b15-9+/t16-,18+,22+,27+/m1/s1

InChIKey

OVAYZZYVDNDIDK-AWXIPIMRSA-N

Compound name

[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate

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]+	493.23515	211.3
[M+Na]+	515.21709	217.2
[M-H]-	491.22059	214.9
[M+NH4]+	510.26169	221.2
[M+K]+	531.19103	212.2
[M+H-H2O]+	475.22513	206.6
[M+HCOO]-	537.22607	218.7
[M+CH3COO]-	551.24172	241.1
[M+Na-2H]-	513.20254	202.6
[M]+	492.22732	217.2
[M]-	492.22842	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23515

211.3

[M+Na]+

515.21709

217.2

[M-H]-

491.22059

214.9

[M+NH4]+

510.26169

221.2

[M+K]+

531.19103

212.2

[M+H-H2O]+

475.22513

206.6

[M+HCOO]-

537.22607

218.7

[M+CH3COO]-

551.24172

241.1

[M+Na-2H]-

513.20254

202.6

[M]+

492.22732

217.2

[M]-

492.22842

217.2

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

Schembl30944795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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