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 217.7
[M+Na]+ 509.25097 224.7
[M-H]- 485.25447 218.3
[M+NH4]+ 504.29557 228.4
[M+K]+ 525.22491 212.9
[M+H-H2O]+ 469.25901 207.5
[M+HCOO]- 531.25995 212.8
[M+CH3COO]- 545.27560 237.7
[M+Na-2H]- 507.23642 211.6
[M]+ 486.26120 205.5
[M]- 486.26230 205.5
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.