PubChemLite - Squamocin b (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

InChIKey

XJTBKNFACRAPEK-UHFFFAOYSA-N

Compound name

4-[11-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-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]+	595.45678	260.0
[M+Na]+	617.43872	253.9
[M-H]-	593.44222	263.9
[M+NH4]+	612.48332	261.5
[M+K]+	633.41266	252.2
[M+H-H2O]+	577.44676	254.7
[M+HCOO]-	639.44770	264.6
[M+CH3COO]-	653.46335	255.4
[M+Na-2H]-	615.42417	244.2
[M]+	594.44895	264.2
[M]-	594.45005	264.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

260.0

[M+Na]+

617.43872

253.9

[M-H]-

593.44222

263.9

[M+NH4]+

612.48332

261.5

[M+K]+

633.41266

252.2

[M+H-H2O]+

577.44676

254.7

[M+HCOO]-

639.44770

264.6

[M+CH3COO]-

653.46335

255.4

[M+Na-2H]-

615.42417

244.2

[M]+

594.44895

264.2

[M]-

594.45005

264.2

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

Squamocin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe