CID 154700152

Ns00117861

Structural Information

Molecular Formula
C28H38O7
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CCCC[C@H]35
InChI
InChI=1S/C28H38O7/c1-4-27-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(27)12-13-28(27,5-2)35-26-23(31)21(29)22(30)24(34-26)25(32)33/h2,8,17-24,26,29-31H,3-4,6-7,9-14H2,1H3,(H,32,33)/t17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1
InChIKey
ZUFUEHVHFQAYMH-BCARWAMXSA-N
Compound name
(2S,3S,4S,5R)-6-[[(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 212.6
[M+Na]+ 509.25097 217.9
[M+NH4]+ 504.29557 216.5
[M+K]+ 525.22491 209.2
[M-H]- 485.25447 205.9
[M+Na-2H]- 507.23642 207.0
[M]+ 486.26120 210.4
[M]- 486.26230 210.4
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.