CID 46851024

L-xyloside

Structural Information

Molecular Formula
C38H61NO9
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@@H]6[C@H]([C@@H]([C@H](CO6)O)O)O)OC)C)C(=O)O
InChI
InChI=1S/C38H61NO9/c1-21(2)22-11-16-38(33(44)45)18-17-36(6)23(29(22)38)9-10-26-35(5)14-13-27(34(3,4)25(35)12-15-37(26,36)7)48-28(41)19-39(46-8)32-31(43)30(42)24(40)20-47-32/h22-27,29-32,40,42-43H,1,9-20H2,2-8H3,(H,44,45)/t22-,23?,24-,25?,26?,27-,29?,30+,31-,32-,35-,36+,37+,38-/m0/s1
InChIKey
WVIULAHUBCNIDS-YKECAKBMSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[methoxy-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1007
Patents

675.43463 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.44191 251.6
[M+Na]+ 698.42385 249.7
[M-H]- 674.42735 251.6
[M+NH4]+ 693.46845 261.7
[M+K]+ 714.39779 250.0
[M+H-H2O]+ 658.43189 246.8
[M+HCOO]- 720.43283 240.3
[M+CH3COO]- 734.44848 277.6
[M+Na-2H]- 696.40930 285.1
[M]+ 675.43408 246.0
[M]- 675.43518 246.0
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

patents stripe