PubChemLite - Purpureacin 2 (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(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(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChIKey

DDFDZKSKODBLSR-UHFFFAOYSA-N

Compound name

2-methyl-4-[2,10,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-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	270.0
[M+Na]+	661.46499	261.9
[M-H]-	637.46849	272.3
[M+NH4]+	656.50959	268.8
[M+K]+	677.43893	260.7
[M+H-H2O]+	621.47303	264.7
[M+HCOO]-	683.47397	271.7
[M+CH3COO]-	697.48962	261.9
[M+Na-2H]-	659.45044	252.4
[M]+	638.47522	273.9
[M]-	638.47632	273.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

270.0

[M+Na]+

661.46499

261.9

[M-H]-

637.46849

272.3

[M+NH4]+

656.50959

268.8

[M+K]+

677.43893

260.7

[M+H-H2O]+

621.47303

264.7

[M+HCOO]-

683.47397

271.7

[M+CH3COO]-

697.48962

261.9

[M+Na-2H]-

659.45044

252.4

[M]+

638.47522

273.9

[M]-

638.47632

273.9

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

Purpureacin 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe