CID 101635424

(2r)-4-(1-hydroxyethyl)-2-[(1r)-1-hydroxy-1-[(2s,3r,5r,9r,10r,13r,14s,17s)-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]ethyl]-5-methyl-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C29H42O8
SMILES
CC1=C(C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)O
InChI
InChI=1S/C29H42O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,15,17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t15?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
MMGMZHFGVCRNFJ-GNAVUSTCSA-N
Compound name
(2R)-4-(1-hydroxyethyl)-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-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]ethyl]-5-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.28796 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 222.7
[M+Na]+ 541.27718 225.9
[M-H]- 517.28068 223.7
[M+NH4]+ 536.32178 234.8
[M+K]+ 557.25112 223.5
[M+H-H2O]+ 501.28522 219.1
[M+HCOO]- 563.28616 218.3
[M+CH3COO]- 577.30181 241.8
[M+Na-2H]- 539.26263 220.6
[M]+ 518.28741 217.8
[M]- 518.28851 217.8
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.