CID 72696363

(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-17-[(2r,3s)-3-hydroxy-2,6,6-trimethyl-5-methylideneoxan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H42O6
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](CC(=C)C(O5)(C)C)O)C)O
InChI
InChI=1S/C28H42O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-33H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23-,25+,26+,27+,28+/m0/s1
InChIKey
KWUSGWHZHASJEA-DJLZTQTLSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,3S)-3-hydroxy-2,6,6-trimethyl-5-methylideneoxan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.29813 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 211.5
[M+Na]+ 497.28735 218.2
[M-H]- 473.29085 214.3
[M+NH4]+ 492.33195 230.4
[M+K]+ 513.26129 213.3
[M+H-H2O]+ 457.29539 206.7
[M+HCOO]- 519.29633 210.0
[M+CH3COO]- 533.31198 234.0
[M+Na-2H]- 495.27280 210.1
[M]+ 474.29758 205.9
[M]- 474.29868 205.9
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.