PubChemLite - Squamosten a (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-

InChIKey

XHKLAUPULLMCQU-VBKFSLOCSA-N

Compound name

2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-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]+	623.48811	265.3
[M+Na]+	645.47005	264.3
[M+NH4]+	640.51465	248.3
[M+K]+	661.44399	250.3
[M-H]-	621.47355	240.9
[M+Na-2H]-	643.45550	256.3
[M]+	622.48028	263.7
[M]-	622.48138	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

265.3

[M+Na]+

645.47005

264.3

[M+NH4]+

640.51465

248.3

[M+K]+

661.44399

250.3

[M-H]-

621.47355

240.9

[M+Na-2H]-

643.45550

256.3

[M]+

622.48028

263.7

[M]-

622.48138

263.7

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

Squamosten a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe