CID 490539

Methyl (2r)-2-(hydroxy-pentamethyl-oxo-[?]yl)-6-methyl-hept-5-enoate

Structural Information

Molecular Formula
C33H50O5
SMILES
CC(=CCC[C@H]([C@H]1[C@@H]2[C@H](C[C@]3([C@]2(CCC4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O[C@@H]1O)C(=O)OC)C
InChI
InChI=1S/C33H50O5/c1-19(2)10-9-11-20(28(35)37-8)26-27-23(38-29(26)36)18-33(7)22-12-13-24-30(3,4)25(34)15-16-31(24,5)21(22)14-17-32(27,33)6/h10,12,20-21,23-24,26-27,29,36H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26+,27+,29+,31-,32+,33-/m1/s1
InChIKey
TYLGSFWEJKPDQE-VBLNRODASA-N
Compound name
methyl (2R)-2-[(2S,4S,6S,7R,8S,9S,13R,18R)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-7-yl]-6-methylhept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.36584 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.37312 229.7
[M+Na]+ 549.35506 233.4
[M-H]- 525.35856 232.6
[M+NH4]+ 544.39966 248.7
[M+K]+ 565.32900 228.1
[M+H-H2O]+ 509.36310 225.9
[M+HCOO]- 571.36404 229.6
[M+CH3COO]- 585.37969 250.1
[M+Na-2H]- 547.34051 222.6
[M]+ 526.36529 228.7
[M]- 526.36639 228.7
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.