CID 469544

Epoxycycloartane-1

Structural Information

Molecular Formula
C30H48O2
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)CCC(=O)C6(C)C)C)C
InChI
InChI=1S/C30H48O2/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/h19-22,24H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1
InChIKey
HVNFHQIJHBQZCB-FDIVVELCSA-N
Compound name
(1S,3R,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-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 202.0
[M+Na]+ 463.35464 206.1
[M-H]- 439.35814 209.8
[M+NH4]+ 458.39924 213.6
[M+K]+ 479.32858 210.0
[M+H-H2O]+ 423.36268 198.6
[M+HCOO]- 485.36362 200.5
[M+CH3COO]- 499.37927 207.1
[M+Na-2H]- 461.34009 199.6
[M]+ 440.36487 205.8
[M]- 440.36597 205.8
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.