CID 42608296

17beta,21beta-epoxy-16alpha-ethoxyhopan-3beta-ol

Structural Information

Molecular Formula
C32H54O3
SMILES
CCO[C@@H]1C[C@@]2([C@H](CC[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5([C@]16[C@](O6)(CC5)C(C)C)C)C
InChI
InChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
InChIKey
VXGFTFVZVXNHMW-YXSZZDAOSA-N
Compound name
(1R,2R,4R,5R,7S,10R,11S,14R,15R,18S)-4-ethoxy-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.4073 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.41458 215.1
[M+Na]+ 509.39652 221.7
[M-H]- 485.40002 219.4
[M+NH4]+ 504.44112 234.5
[M+K]+ 525.37046 220.5
[M+H-H2O]+ 469.40456 208.6
[M+HCOO]- 531.40550 210.3
[M+CH3COO]- 545.42115 220.3
[M+Na-2H]- 507.38197 214.3
[M]+ 486.40675 216.6
[M]- 486.40785 216.6
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.