CID 154699750

Ns00117489

Structural Information

Molecular Formula
C28H38O8
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(CC[C@H]34)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C28H38O8/c1-4-27-13-14(3)20-17-9-7-16(35-26-23(31)21(29)22(30)24(36-26)25(32)33)12-15(17)6-8-18(20)19(27)10-11-28(27,34)5-2/h2,12,16-24,26,29-31,34H,3-4,6-11,13H2,1H3,(H,32,33)/t16?,17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1
InChIKey
KTJQPBFLZZUVHY-KUZWSSKFSA-N
Compound name
(2S,3S,4S,5R)-6-[[(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.25668 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.263956 220.6
[M+Na]+ 525.245898 227.6
[M-H]- 501.249404 220.3
[M+NH4]+ 520.290503 230.3
[M+K]+ 541.219838 216.6
[M+H-H2O]+ 485.253940 211.2
[M+HCOO]- 547.254881 214.4
[M+CH3COO]- 561.270531 239.7
[M+Na-2H]- 523.231346 214.3
[M]+ 502.25613142 208.8
[M]- 502.25722858 208.8
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.