CID 163114753

Methyl (1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@H](CC(=O)C=C(C)C)[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/C31H48O4/c1-19(2)16-21(32)17-20(3)22-10-12-28(5)23-8-9-24-29(6,26(34)35-7)25(33)11-13-30(24)18-31(23,30)15-14-27(22,28)4/h16,20,22-25,33H,8-15,17-18H2,1-7H3/t20-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1
InChIKey
WCTQNJIEOIIOLD-DBSFMEOISA-N
Compound name
methyl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[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

484.35526 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 217.2
[M+Na]+ 507.34448 220.4
[M-H]- 483.34798 220.5
[M+NH4]+ 502.38908 233.0
[M+K]+ 523.31842 217.8
[M+H-H2O]+ 467.35252 214.2
[M+HCOO]- 529.35346 216.1
[M+CH3COO]- 543.36911 241.4
[M+Na-2H]- 505.32993 212.5
[M]+ 484.35471 217.5
[M]- 484.35581 217.5
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.