CID 122182609

Amantelide b

Structural Information

Molecular Formula
C46H86O12
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)OC(=O)C)O)C(C)(C)C
InChI
InChI=1S/C46H86O12/c1-33-14-6-25-40(53)31-41(54)26-11-23-38(51)21-9-19-36(49)17-7-15-35(48)16-8-18-37(50)20-10-22-39(52)24-12-28-43(57-34(2)47)29-13-27-42(55)32-44(46(3,4)5)58-45(56)30-33/h30,35-44,48-55H,6-29,31-32H2,1-5H3/t35?,36?,37?,38?,39?,40-,41+,42?,43?,44?/m0/s1
InChIKey
ZNTCNTCXAOQVBB-RYKDMCJLSA-N
Compound name
[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

830.61194 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.61922 289.2
[M+Na]+ 853.60116 292.2
[M-H]- 829.60466 283.7
[M+NH4]+ 848.64576 286.8
[M+K]+ 869.57510 274.5
[M+H-H2O]+ 813.60920 253.0
[M+HCOO]- 875.61014 287.7
[M+CH3COO]- 889.62579 271.1
[M+Na-2H]- 851.58661 306.4
[M]+ 830.61139 289.5
[M]- 830.61249 289.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.