Schembl29931100 (C37H64O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O

InChI

InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-

InChIKey

MEZMFFSHBLPWKU-SEYXRHQNSA-N

Compound name

5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

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]+	621.47248	269.4
[M+Na]+	643.45442	262.9
[M-H]-	619.45792	269.6
[M+NH4]+	638.49902	257.2
[M+K]+	659.42836	259.0
[M+H-H2O]+	603.46246	262.0
[M+HCOO]-	665.46340	266.2
[M+CH3COO]-	679.47905	263.5
[M+Na-2H]-	641.43987	252.8
[M]+	620.46465	275.5
[M]-	620.46575	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.47248

269.4

[M+Na]+

643.45442

262.9

[M-H]-

619.45792

269.6

[M+NH4]+

638.49902

257.2

[M+K]+

659.42836

259.0

[M+H-H2O]+

603.46246

262.0

[M+HCOO]-

665.46340

266.2

[M+CH3COO]-

679.47905

263.5

[M+Na-2H]-

641.43987

252.8

[M]+

620.46465

275.5

[M]-

620.46575

275.5

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

Schembl29931100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe