CID 154699701

Ns00117444

Structural Information

Molecular Formula
C28H38O8
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1[C@H](C[C@]2(C#C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=CCCC[C@H]35
InChI
InChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1
InChIKey
JBEHDKDCZHVUAQ-BRKKTWJOSA-N
Compound name
(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-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

502.25668 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.26396 220.6
[M+Na]+ 525.24590 227.6
[M-H]- 501.24940 220.3
[M+NH4]+ 520.29050 230.3
[M+K]+ 541.21984 216.6
[M+H-H2O]+ 485.25394 211.2
[M+HCOO]- 547.25488 214.4
[M+CH3COO]- 561.27053 239.7
[M+Na-2H]- 523.23135 214.3
[M]+ 502.25613 208.8
[M]- 502.25723 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.