CID 154699858

Ns00117585

Structural Information

Molecular Formula
C31H43NO10
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O4)OC)(C(C)(C)C)O
InChI
InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/t16-,17-,19+,20+,21-,23+,25?,26-,28+,29-,30+,31-/m1/s1
InChIKey
OOLGGESLZHGXGC-WHHIWHMYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

50
Patents

589.2887 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29598 242.2
[M+Na]+ 612.27792 243.7
[M-H]- 588.28142 235.6
[M+NH4]+ 607.32252 242.1
[M+K]+ 628.25186 242.5
[M+H-H2O]+ 572.28596 234.9
[M+HCOO]- 634.28690 244.1
[M+CH3COO]- 648.30255 247.9
[M+Na-2H]- 610.26337 253.1
[M]+ 589.28815 246.9
[M]- 589.28925 246.9
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.