CID 101935916

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-17-[(1r)-1-hydroxy-1-[(2r,3r)-3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H44O7
SMILES
CC(C)C(C)[C@@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C[C@H]([C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O
InChI
InChI=1S/C28H44O7/c1-13(2)14(3)23-24(35-23)27(6,33)21-7-8-28(34)16-10-17(29)15-9-18(30)19(31)11-25(15,4)22(16)20(32)12-26(21,28)5/h10,13-15,18-24,30-34H,7-9,11-12H2,1-6H3/t14?,15-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1
InChIKey
XOURWYNWSRJWSE-ZBWNNZAISA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(1R)-1-hydroxy-1-[(2R,3R)-3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.30872 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31600 210.0
[M+Na]+ 515.29794 214.6
[M-H]- 491.30144 211.6
[M+NH4]+ 510.34254 219.0
[M+K]+ 531.27188 212.6
[M+H-H2O]+ 475.30598 209.8
[M+HCOO]- 537.30692 205.3
[M+CH3COO]- 551.32257 238.4
[M+Na-2H]- 513.28339 208.2
[M]+ 492.30817 210.6
[M]- 492.30927 210.6
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.