CID 131752447

Methyl 3-hydroxy-11-oxo-12-oleanen-29,22a-olid-27-oate

Structural Information

Molecular Formula
C31H44O6
SMILES
C[C@@]12CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@]6(C[C@@H]2OC6=O)C)C(=O)OC
InChI
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20?,21-,22-,23?,27-,28+,29-,30+,31+/m0/s1
InChIKey
MKDSBDQLSLPNOQ-OZFAJWBBSA-N
Compound name
methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.3138 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.32108 216.6
[M+Na]+ 535.30302 223.6
[M-H]- 511.30652 218.8
[M+NH4]+ 530.34762 238.9
[M+K]+ 551.27696 218.6
[M+H-H2O]+ 495.31106 207.3
[M+HCOO]- 557.31200 213.0
[M+CH3COO]- 571.32765 221.8
[M+Na-2H]- 533.28847 217.2
[M]+ 512.31325 214.9
[M]- 512.31435 214.9
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.