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]+ 485.362536 217.2
[M+Na]+ 507.344478 220.4
[M-H]- 483.347984 220.5
[M+NH4]+ 502.389083 233.0
[M+K]+ 523.318418 217.8
[M+H-H2O]+ 467.352520 214.2
[M+HCOO]- 529.353461 216.1
[M+CH3COO]- 543.369111 241.4
[M+Na-2H]- 505.329926 212.5
[M]+ 484.35471142 217.5
[M]- 484.35580858 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.