PubChemLite - Bullatalicinone (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O)O

InChI

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-10-9-11-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3

InChIKey

WAZNHZWSJGMXPS-UHFFFAOYSA-N

Compound name

5-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-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]+	639.48305	262.7
[M+Na]+	661.46499	260.8
[M+NH4]+	656.50959	262.1
[M+K]+	677.43893	264.1
[M-H]-	637.46849	263.9
[M+Na-2H]-	659.45044	253.6
[M]+	638.47522	261.8
[M]-	638.47632	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

262.7

[M+Na]+

661.46499

260.8

[M+NH4]+

656.50959

262.1

[M+K]+

677.43893

264.1

[M-H]-

637.46849

263.9

[M+Na-2H]-

659.45044

253.6

[M]+

638.47522

261.8

[M]-

638.47632

261.8

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

Bullatalicinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe