CID 163025603

(1s,3r,6s,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-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@@H](CC=C(C)C)O
InChI
InChI=1S/C30H50O2/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/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChIKey
WLHWYLMSJHRAJB-SRFRYMCVSA-N
Compound name
(1S,3R,6S,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-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 209.0
[M+Na]+ 465.37029 212.4
[M-H]- 441.37379 211.5
[M+NH4]+ 460.41489 226.2
[M+K]+ 481.34423 208.6
[M+H-H2O]+ 425.37833 205.4
[M+HCOO]- 487.37927 207.4
[M+CH3COO]- 501.39492 233.8
[M+Na-2H]- 463.35574 204.6
[M]+ 442.38052 206.4
[M]- 442.38162 206.4
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.