PubChemLite - 4-deoxy-6-hydroxysquamotacin (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCC(CCCC3=CC(OC3=O)C)O)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-16-13-12-14-19-30(38)20-17-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

InChIKey

WWLPFTIHLMRECR-UHFFFAOYSA-N

Compound name

4-[4,11-dihydroxy-11-[5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-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	268.3
[M+Na]+	645.47005	261.3
[M-H]-	621.47355	271.7
[M+NH4]+	640.51465	268.6
[M+K]+	661.44399	259.2
[M+H-H2O]+	605.47809	262.6
[M+HCOO]-	667.47903	272.2
[M+CH3COO]-	681.49468	260.8
[M+Na-2H]-	643.45550	251.5
[M]+	622.48028	273.1
[M]-	622.48138	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

268.3

[M+Na]+

645.47005

261.3

[M-H]-

621.47355

271.7

[M+NH4]+

640.51465

268.6

[M+K]+

661.44399

259.2

[M+H-H2O]+

605.47809

262.6

[M+HCOO]-

667.47903

272.2

[M+CH3COO]-

681.49468

260.8

[M+Na-2H]-

643.45550

251.5

[M]+

622.48028

273.1

[M]-

622.48138

273.1

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

4-deoxy-6-hydroxysquamotacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe