CID 102516565

(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-17-[(2s)-2-hydroxy-6-methyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C33H54O11
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C33H54O11/c1-29(2,44-28-27(40)26(39)25(38)23(16-34)43-28)9-6-10-32(5,41)24-8-12-33(42)18-13-20(35)19-14-21(36)22(37)15-30(19,3)17(18)7-11-31(24,33)4/h13,17,19,21-28,34,36-42H,6-12,14-16H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+/m0/s1
InChIKey
UEXXIAIQEQISLX-GAOVYPHCSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2S)-2-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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

626.36664 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37392 239.8
[M+Na]+ 649.35586 244.3
[M-H]- 625.35936 235.3
[M+NH4]+ 644.40046 240.4
[M+K]+ 665.32980 239.1
[M+H-H2O]+ 609.36390 227.3
[M+HCOO]- 671.36484 242.4
[M+CH3COO]- 685.38049 257.8
[M+Na-2H]- 647.34131 257.2
[M]+ 626.36609 240.3
[M]- 626.36719 240.3
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.