CID 469545

Epoxycycloartane-2

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H](CC[C@@H]1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@H](C6(C)C)O)C)C
InChI
InChI=1S/C30H50O2/c1-19(8-11-24-26(4,5)32-24)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,27-,28+,29-,30+/m1/s1
InChIKey
AAXMYXKQQLLBQO-QVAZYKHBSA-N
Compound name
(1S,3R,6R,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-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

2
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 200.9
[M+Na]+ 465.37029 204.7
[M-H]- 441.37379 207.7
[M+NH4]+ 460.41489 212.2
[M+K]+ 481.34423 208.4
[M+H-H2O]+ 425.37833 198.2
[M+HCOO]- 487.37927 198.2
[M+CH3COO]- 501.39492 205.7
[M+Na-2H]- 463.35574 198.7
[M]+ 442.38052 204.2
[M]- 442.38162 204.2
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.