PubChemLite - Caylobolide a (C42H82O11)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C1C[C@H](CCC[C@@H](CC(C[C@H](CCCC(CCCC(CCCC(CCCC(CCCC(CC(CC(=O)O1)C)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3/t30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40?,41?/m0/s1

InChIKey

ROFXLRMRNXXAJM-AJABYBDISA-N

Compound name

(26S,30S,34S)-36-hexan-2-yl-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-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]+	763.59298	280.0
[M+Na]+	785.57492	282.5
[M-H]-	761.57842	273.0
[M+NH4]+	780.61952	277.5
[M+K]+	801.54886	267.3
[M+H-H2O]+	745.58296	246.5
[M+HCOO]-	807.58390	278.5
[M+CH3COO]-	821.59955	261.3
[M+Na-2H]-	783.56037	298.1
[M]+	762.58515	279.1
[M]-	762.58625	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.59298

280.0

[M+Na]+

785.57492

282.5

[M-H]-

761.57842

273.0

[M+NH4]+

780.61952

277.5

[M+K]+

801.54886

267.3

[M+H-H2O]+

745.58296

246.5

[M+HCOO]-

807.58390

278.5

[M+CH3COO]-

821.59955

261.3

[M+Na-2H]-

783.56037

298.1

[M]+

762.58515

279.1

[M]-

762.58625

279.1

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

Caylobolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe