CID 101600149

(5r,6s)-2,5-dihydroxy-2-methyl-6-[(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]heptanoic acid

Structural Information

Molecular Formula
C27H42O8
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C(=O)O)O)O
InChI
InChI=1S/C27H42O8/c1-14(19(28)7-9-26(4,34)23(32)33)15-6-10-27(35)17-11-20(29)18-12-21(30)22(31)13-24(18,2)16(17)5-8-25(15,27)3/h11,14-16,18-19,21-22,28,30-31,34-35H,5-10,12-13H2,1-4H3,(H,32,33)/t14-,15+,16-,18-,19+,21+,22-,24+,25+,26?,27+/m0/s1
InChIKey
SIDKGOYPRPHZJH-YAVKZWDVSA-N
Compound name
(5R,6S)-2,5-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

494.28796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29524 218.3
[M+Na]+ 517.27718 219.4
[M-H]- 493.28068 213.5
[M+NH4]+ 512.32178 231.6
[M+K]+ 533.25112 216.4
[M+H-H2O]+ 477.28522 217.0
[M+HCOO]- 539.28616 213.6
[M+CH3COO]- 553.30181 233.6
[M+Na-2H]- 515.26263 215.6
[M]+ 494.28741 213.1
[M]- 494.28851 213.1
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

patents stripe