CID 171119621

Clathroid a

Structural Information

Molecular Formula
C26H40O5
SMILES
C/C=C/CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@H]3C[C@@H]([C@@H]4C(=O)C)O)C)O)C
InChI
InChI=1S/C26H40O5/c1-5-6-7-23(30)31-17-10-11-25(3)16(12-17)8-9-18-19(25)14-22(29)26(4)20(18)13-21(28)24(26)15(2)27/h5-6,16-22,24,28-29H,7-14H2,1-4H3/b6-5+/t16-,17-,18+,19-,20-,21-,22+,24-,25-,26+/m0/s1
InChIKey
GXTCDXSDLYZXJO-SPVZTFGQSA-N
Compound name
[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-17-acetyl-12,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 207.8
[M+Na]+ 455.27679 210.0
[M-H]- 431.28029 208.2
[M+NH4]+ 450.32139 224.8
[M+K]+ 471.25073 204.6
[M+H-H2O]+ 415.28483 203.0
[M+HCOO]- 477.28577 210.5
[M+CH3COO]- 491.30142 228.7
[M+Na-2H]- 453.26224 201.9
[M]+ 432.28702 202.1
[M]- 432.28812 202.1
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.