CID 5748431

Nomilinic acid 17-o-beta-d-glucoside

Structural Information

Molecular Formula
C34H48O16
SMILES
CC(=O)O[C@H](CC(=O)O)[C@@]1([C@H]2CC[C@@](C3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)[C@H](O3)C(=O)O)(C)[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34?/m1/s1
InChIKey
MUZNNCNJBAPYJF-UNWTYGGYSA-N
Compound name
(2'S,3S,4aR,7R,8R,8aR)-8-[(1R)-1-acetyloxy-2-carboxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

712.29425 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.30153 247.9
[M+Na]+ 735.28347 247.1
[M+NH4]+ 730.32807 247.7
[M+K]+ 751.25741 251.9
[M-H]- 711.28697 241.5
[M+Na-2H]- 733.26892 262.9
[M]+ 712.29370 246.0
[M]- 712.29480 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