160262-50-0 (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(CCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3

InChIKey

NLPWJBKRWNLGRG-UHFFFAOYSA-N

Compound name

4-[13-[5-(1,6-dihydroxypentadecyl)oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-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	272.2
[M+Na]+	661.46499	264.4
[M-H]-	637.46849	246.7
[M+NH4]+	656.50959	255.6
[M+K]+	677.43893	261.9
[M+H-H2O]+	621.47303	264.9
[M+HCOO]-	683.47397	259.9
[M+CH3COO]-	697.48962	263.5
[M+Na-2H]-	659.45044	255.0
[M]+	638.47522	251.0
[M]-	638.47632	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

272.2

[M+Na]+

661.46499

264.4

[M-H]-

637.46849

246.7

[M+NH4]+

656.50959

255.6

[M+K]+

677.43893

261.9

[M+H-H2O]+

621.47303

264.9

[M+HCOO]-

683.47397

259.9

[M+CH3COO]-

697.48962

263.5

[M+Na-2H]-

659.45044

255.0

[M]+

638.47522

251.0

[M]-

638.47632

251.0

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

160262-50-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe