PubChemLite - Amantelide a (C44H84O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC(CC(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCC[C@H](C[C@H](CCC1)O)O)O)O)O)O)O)O)O)C(C)(C)C

InChI

InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/t33?,34?,35?,36?,37?,38?,39-,40+,41?,42?/m0/s1

InChIKey

KOLKKRHAEDKYEF-REPDDWJWSA-N

Compound name

(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-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]+	789.60868	281.4
[M+Na]+	811.59062	285.0
[M-H]-	787.59412	274.8
[M+NH4]+	806.63522	279.0
[M+K]+	827.56456	268.4
[M+H-H2O]+	771.59866	245.7
[M+HCOO]-	833.59960	280.0
[M+CH3COO]-	847.61525	262.1
[M+Na-2H]-	809.57607	298.3
[M]+	788.60085	280.4
[M]-	788.60195	280.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.60868

281.4

[M+Na]+

811.59062

285.0

[M-H]-

787.59412

274.8

[M+NH4]+

806.63522

279.0

[M+K]+

827.56456

268.4

[M+H-H2O]+

771.59866

245.7

[M+HCOO]-

833.59960

280.0

[M+CH3COO]-

847.61525

262.1

[M+Na-2H]-

809.57607

298.3

[M]+

788.60085

280.4

[M]-

788.60195

280.4

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

Amantelide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe