CID 163108032

N-[(2r,3r,4r,5s,6r)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(3r,5s,6s,7r,9r,10r,13r,16r,17r)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl]acetamide

Structural Information

Molecular Formula
C37H61NO9
SMILES
C[C@H](CCC(=C)C(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)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)NC(=O)C
InChI
InChI=1S/C37H61NO9/c1-18(2)19(3)9-10-20(4)29-26(46-35-30(38-21(5)40)33(44)34(45-8)27(17-39)47-35)16-24-28-23(12-14-37(24,29)7)36(6)13-11-22(41)15-25(36)31(42)32(28)43/h18,20,22-23,25-27,29-35,39,41-44H,3,9-17H2,1-2,4-8H3,(H,38,40)/t20-,22-,23+,25-,26-,27-,29+,30-,31+,32-,33-,34-,35-,36-,37+/m1/s1
InChIKey
CVCLIHGRYJSGFE-GEFHDSNDSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.43463 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.44191 257.8
[M+Na]+ 686.42385 254.2
[M-H]- 662.42735 256.3
[M+NH4]+ 681.46845 261.3
[M+K]+ 702.39779 253.9
[M+H-H2O]+ 646.43189 254.1
[M+HCOO]- 708.43283 248.6
[M+CH3COO]- 722.44848 277.9
[M+Na-2H]- 684.40930 278.8
[M]+ 663.43408 268.0
[M]- 663.43518 268.0
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.