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	262.2
[M+Na]+	645.47005	262.0
[M+NH4]+	640.51465	262.6
[M+K]+	661.44399	263.7
[M-H]-	621.47355	264.6
[M+Na-2H]-	643.45550	254.4
[M]+	622.48028	262.0
[M]-	622.48138	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

262.2

[M+Na]+

645.47005

262.0

[M+NH4]+

640.51465

262.6

[M+K]+

661.44399

263.7

[M-H]-

621.47355

264.6

[M+Na-2H]-

643.45550

254.4

[M]+

622.48028

262.0

[M]-

622.48138

262.0

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