CID 118701010

(2s,3s,4s,5r,6r)-6-[[(3r,5s,8s,9s,10s,11s,13s,14s,17s)-11,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C25H40O9
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H40O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-21,23,26-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
OGXFAGFSKKOOPU-MHOXWPRQSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.26724 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.27452 213.2
[M+Na]+ 507.25646 213.9
[M-H]- 483.25996 212.3
[M+NH4]+ 502.30106 223.7
[M+K]+ 523.23040 211.7
[M+H-H2O]+ 467.26450 209.1
[M+HCOO]- 529.26544 207.2
[M+CH3COO]- 543.28109 232.6
[M+Na-2H]- 505.24191 207.8
[M]+ 484.26669 204.6
[M]- 484.26779 204.6
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.