PubChemLite - Rollinone (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3

InChIKey

KGGVWMAPBXIMEM-UHFFFAOYSA-N

Compound name

5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-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	268.6
[M+Na]+	645.47005	261.6
[M-H]-	621.47355	273.0
[M+NH4]+	640.51465	269.5
[M+K]+	661.44399	259.6
[M+H-H2O]+	605.47809	263.2
[M+HCOO]-	667.47903	272.8
[M+CH3COO]-	681.49468	262.8
[M+Na-2H]-	643.45550	251.4
[M]+	622.48028	273.1
[M]-	622.48138	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

268.6

[M+Na]+

645.47005

261.6

[M-H]-

621.47355

273.0

[M+NH4]+

640.51465

269.5

[M+K]+

661.44399

259.6

[M+H-H2O]+

605.47809

263.2

[M+HCOO]-

667.47903

272.8

[M+CH3COO]-

681.49468

262.8

[M+Na-2H]-

643.45550

251.4

[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.

Rollinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe