PubChemLite - Purpureacin-1 (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)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)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChIKey

HKMBLJVHVBJAIH-UHFFFAOYSA-N

Compound name

4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-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]+	639.48305	263.6
[M+Na]+	661.46499	262.0
[M+NH4]+	656.50959	263.0
[M+K]+	677.43893	265.5
[M-H]-	637.46849	264.8
[M+Na-2H]-	659.45044	254.8
[M]+	638.47522	262.8
[M]-	638.47632	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

263.6

[M+Na]+

661.46499

262.0

[M+NH4]+

656.50959

263.0

[M+K]+

677.43893

265.5

[M-H]-

637.46849

264.8

[M+Na-2H]-

659.45044

254.8

[M]+

638.47522

262.8

[M]-

638.47632

262.8

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

Purpureacin-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe