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]+ 479.22756 209.2
[M+Na]+ 501.20950 211.6
[M-H]- 477.21300 210.9
[M+NH4]+ 496.25410 218.7
[M+K]+ 517.18344 209.8
[M+H-H2O]+ 461.21754 203.6
[M+HCOO]- 523.21848 209.2
[M+CH3COO]- 537.23413 233.1
[M+Na-2H]- 499.19495 205.1
[M]+ 478.21973 205.6
[M]- 478.22083 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.