CID 13943286

Cycloastragenol

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O
InChI
InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1
InChIKey
WENNXORDXYGDTP-UOUCMYEWSA-N
Compound name
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

77
References

610
Patents

490.3658 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 208.3
[M+Na]+ 513.35502 214.4
[M-H]- 489.35852 212.8
[M+NH4]+ 508.39962 225.1
[M+K]+ 529.32896 212.5
[M+H-H2O]+ 473.36306 208.2
[M+HCOO]- 535.36400 203.2
[M+CH3COO]- 549.37965 213.9
[M+Na-2H]- 511.34047 208.7
[M]+ 490.36525 208.5
[M]- 490.36635 208.5
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.