CID 129011100

4-meoe1 3g

Structural Information

Molecular Formula
C25H32O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)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/C25H32O9/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/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
InChIKey
ULHTYWWLVUWDHV-RQKNUILLSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-4-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

476.20462 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21190 207.8
[M+Na]+ 499.19384 210.9
[M-H]- 475.19734 210.9
[M+NH4]+ 494.23844 217.9
[M+K]+ 515.16778 209.1
[M+H-H2O]+ 459.20188 202.0
[M+HCOO]- 521.20282 209.5
[M+CH3COO]- 535.21847 234.3
[M+Na-2H]- 497.17929 204.1
[M]+ 476.20407 205.1
[M]- 476.20517 205.1
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.