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

46
Patents

589.2887 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.295976 242.2
[M+Na]+ 612.277918 243.7
[M-H]- 588.281424 235.6
[M+NH4]+ 607.322523 242.1
[M+K]+ 628.251858 242.5
[M+H-H2O]+ 572.285960 234.9
[M+HCOO]- 634.286901 244.1
[M+CH3COO]- 648.302551 247.9
[M+Na-2H]- 610.263366 253.1
[M]+ 589.28815142 246.9
[M]- 589.28924858 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.