CID 163108107

Methyl (1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-15-[(e,2r)-6-methoxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

Structural Information

Molecular Formula
C32H52O4
SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)OC)O)C)C
InChI
InChI=1S/C32H52O4/c1-21(10-9-15-27(2,3)36-8)22-13-16-29(5)23-11-12-24-30(6,26(34)35-7)25(33)14-17-31(24)20-32(23,31)19-18-28(22,29)4/h9,15,21-25,33H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
InChIKey
DBCZAVQBUAHILH-LIZJYKNISA-N
Compound name
methyl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.38657 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.39385 223.3
[M+Na]+ 523.37579 226.6
[M-H]- 499.37929 226.6
[M+NH4]+ 518.42039 238.8
[M+K]+ 539.34973 224.2
[M+H-H2O]+ 483.38383 220.1
[M+HCOO]- 545.38477 222.1
[M+CH3COO]- 559.40042 243.4
[M+Na-2H]- 521.36124 221.7
[M]+ 500.38602 225.4
[M]- 500.38712 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.