CID 163113119

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

Structural Information

Molecular Formula
C38H65NO9
SMILES
CC[C@H](CC[C@@H](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)C(C)C
InChI
InChI=1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/t20-,22-,23-,24+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+/m1/s1
InChIKey
RNKLRQYEPYNQHD-BXUSDLLZSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.46594 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.47322 262.9
[M+Na]+ 702.45516 262.9
[M-H]- 678.45866 261.1
[M+NH4]+ 697.49976 265.8
[M+K]+ 718.42910 258.7
[M+H-H2O]+ 662.46320 259.0
[M+HCOO]- 724.46414 262.6
[M+CH3COO]- 738.47979 280.9
[M+Na-2H]- 700.44061 283.3
[M]+ 679.46539 272.3
[M]- 679.46649 272.3
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.