CID 156908055

Mjfulehswvmrqg-icmxptiasa-n

Structural Information

Molecular Formula
C40H64O14
SMILES
C[C@@H]1CC[C@H](O[C@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)[C@@H](C)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5C4=CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
InChI
InChI=1S/C40H64O14/c1-18-7-8-27(52-35(18)54-37-33(47)34(49-6)29(43)20(3)50-37)19(2)40(48)14-11-24-22-16-26(42)25-15-21(9-12-38(25,4)23(22)10-13-39(24,40)5)51-36-32(46)31(45)30(44)28(17-41)53-36/h16,18-21,23-25,27-37,41,43-48H,7-15,17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-,39+,40+/m1/s1
InChIKey
MJFULEHSWVMRQG-ICMXPTIASA-N
Compound name
(3S,5S,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-17-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.4296 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.43688 273.6
[M+Na]+ 791.41882 274.9
[M-H]- 767.42232 268.7
[M+NH4]+ 786.46342 273.7
[M+K]+ 807.39276 272.9
[M+H-H2O]+ 751.42686 265.6
[M+HCOO]- 813.42780 274.9
[M+CH3COO]- 827.44345 278.1
[M+Na-2H]- 789.40427 295.3
[M]+ 768.42905 277.0
[M]- 768.43015 277.0
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.