CID 163111512

(2r,3r,4s,5s,6r)-2-[[(3r,5s,6s,7r,9r,10r,13r,16r,17r)-7-[(2r,3r,4r,5s)-3,4-dihydroxy-5-[(1r)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3,6-dihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol

Structural Information

Molecular Formula
C41H70O14
SMILES
C[C@H](CCCC(C)C)[C@H]1[C@@H](CC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@H](C[C@@H]4[C@@H]([C@@H]3O[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](COC)O)O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)OC)O
InChI
InChI=1S/C41H70O14/c1-19(2)9-8-10-20(3)29-26(52-39-34(49)37(51-7)31(46)27(17-42)53-39)16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(43)15-24(40)30(45)36(28)55-38-33(48)32(47)35(54-38)25(44)18-50-6/h19-22,24-27,29-39,42-49H,8-18H2,1-7H3/t20-,21-,22+,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+/m1/s1
InChIKey
NGFVQGAMMXFKFO-YPPQLWNWSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.47656 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.48384 276.2
[M+Na]+ 809.46578 278.3
[M-H]- 785.46928 274.2
[M+NH4]+ 804.51038 277.3
[M+K]+ 825.43972 279.5
[M+H-H2O]+ 769.47382 265.9
[M+HCOO]- 831.47476 278.3
[M+CH3COO]- 845.49041 281.4
[M+Na-2H]- 807.45123 295.1
[M]+ 786.47601 281.8
[M]- 786.47711 281.8
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.