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	270.5
[M+Na]+	645.47005	263.3
[M-H]-	621.47355	268.4
[M+NH4]+	640.51465	252.1
[M+K]+	661.44399	259.3
[M+H-H2O]+	605.47809	262.9
[M+HCOO]-	667.47903	261.2
[M+CH3COO]-	681.49468	260.0
[M+Na-2H]-	643.45550	253.9
[M]+	622.48028	275.7
[M]-	622.48138	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

270.5

[M+Na]+

645.47005

263.3

[M-H]-

621.47355

268.4

[M+NH4]+

640.51465

252.1

[M+K]+

661.44399

259.3

[M+H-H2O]+

605.47809

262.9

[M+HCOO]-

667.47903

261.2

[M+CH3COO]-

681.49468

260.0

[M+Na-2H]-

643.45550

253.9

[M]+

622.48028

275.7

[M]-

622.48138

275.7

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