CID 129011103

4-meoe2 3g

Structural Information

Molecular Formula
C25H34O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1
InChIKey
KBFMKDGMUPKRND-UTXOSXIHSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.22028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.227556 209.2
[M+Na]+ 501.209498 211.6
[M-H]- 477.213004 210.9
[M+NH4]+ 496.254103 218.7
[M+K]+ 517.183438 209.8
[M+H-H2O]+ 461.217540 203.6
[M+HCOO]- 523.218481 209.2
[M+CH3COO]- 537.234131 233.1
[M+Na-2H]- 499.194946 205.1
[M]+ 478.21973142 205.6
[M]- 478.22082858 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.