CID 134816608

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[[(3s,5r,6s,7s,10r,13r,17r)-5,6,7-trihydroxy-17-[(1s)-1-[3-[(1r)-3-hydroxy-1,2-dimethyl-propyl]oxiran-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C34H56O11
SMILES
C[C@@H]([C@H]1CCC2=C3[C@@H]([C@@H]([C@]4(C[C@H](CC[C@@]4(C3CC[C@]12C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)C6C(O6)[C@H](C)C(C)CO
InChI
InChI=1S/C34H56O11/c1-15(13-35)16(2)28-29(45-28)17(3)19-6-7-20-23-21(9-10-32(19,20)4)33(5)11-8-18(12-34(33,42)30(41)25(23)38)43-31-27(40)26(39)24(37)22(14-36)44-31/h15-19,21-22,24-31,35-42H,6-14H2,1-5H3/t15?,16-,17+,18+,19-,21?,22-,24-,25+,26+,27-,28?,29?,30+,31+,32-,33-,34+/m1/s1
InChIKey
PXEXHQSXNKWVHO-KWAWEYIFSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(3S,5R,6S,7S,10R,13R,17R)-5,6,7-trihydroxy-17-[(1S)-1-[3-[(2R)-4-hydroxy-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.38226 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.38954 232.2
[M+Na]+ 663.37148 237.3
[M-H]- 639.37498 229.6
[M+NH4]+ 658.41608 234.0
[M+K]+ 679.34542 233.3
[M+H-H2O]+ 623.37952 219.5
[M+HCOO]- 685.38046 236.0
[M+CH3COO]- 699.39611 240.0
[M+Na-2H]- 661.35693 255.1
[M]+ 640.38171 239.6
[M]- 640.38281 239.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.