CID 162950585

(1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3r)-3-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)[C@@H](CC=C(C)C)O
InChI
InChI=1S/C30H48O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h8,20-24,31H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,27+,28-,29+,30-/m0/s1
InChIKey
TUHZZSLKVAWEMC-YMTBBSQFSA-N
Compound name
(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 208.6
[M+Na]+ 463.35464 212.5
[M-H]- 439.35814 212.3
[M+NH4]+ 458.39924 226.3
[M+K]+ 479.32858 208.8
[M+H-H2O]+ 423.36268 204.4
[M+HCOO]- 485.36362 208.5
[M+CH3COO]- 499.37927 235.3
[M+Na-2H]- 461.34009 204.3
[M]+ 440.36487 206.7
[M]- 440.36597 206.7
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.