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
2
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]+ 487.269026 217.7
[M+Na]+ 509.250968 224.7
[M-H]- 485.254474 218.3
[M+NH4]+ 504.295573 228.4
[M+K]+ 525.224908 212.9
[M+H-H2O]+ 469.259010 207.5
[M+HCOO]- 531.259951 212.8
[M+CH3COO]- 545.275601 237.7
[M+Na-2H]- 507.236416 211.6
[M]+ 486.26120142 205.5
[M]- 486.26229858 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.