CID 163116328

(1s,2r,5s,7s,9r,11s,12s,15r,16r)-2,16-dimethyl-15-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H50O2/c1-17(2)19(4)28(6)16-25(28)18(3)22-8-9-23-21-14-26-30(32-26)15-20(31)10-13-29(30,7)24(21)11-12-27(22,23)5/h17-26,31H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
InChIKey
ZRWLBRBRWRVLBZ-VWNOJXIKSA-N
Compound name
(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 202.6
[M+Na]+ 465.37029 204.7
[M-H]- 441.37379 208.2
[M+NH4]+ 460.41489 210.9
[M+K]+ 481.34423 206.0
[M+H-H2O]+ 425.37833 199.6
[M+HCOO]- 487.37927 198.9
[M+CH3COO]- 501.39492 206.4
[M+Na-2H]- 463.35574 197.1
[M]+ 442.38052 203.4
[M]- 442.38162 203.4
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.