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]+ 443.388346 200.9
[M+Na]+ 465.370288 204.7
[M-H]- 441.373794 207.7
[M+NH4]+ 460.414893 212.2
[M+K]+ 481.344228 208.4
[M+H-H2O]+ 425.378330 198.2
[M+HCOO]- 487.379271 198.2
[M+CH3COO]- 501.394921 205.7
[M+Na-2H]- 463.355736 198.7
[M]+ 442.38052142 204.2
[M]- 442.38161858 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

literature stripe

Patent stripe

No patent data available for this compound.