CID 133556498

Dactylorhin e

Structural Information

Molecular Formula
C27H40O16
SMILES
CC(C)C[C@](CC(=O)O)(C(=O)OCC1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O
InChI
InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m0/s1
InChIKey
ZGNUJHGCJSHIQU-JNGALJFKSA-N
Compound name
(3S)-5-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2316 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23888 232.6
[M+Na]+ 643.22082 233.8
[M+NH4]+ 638.26542 232.9
[M+K]+ 659.19476 236.6
[M-H]- 619.22432 226.0
[M+Na-2H]- 641.20627 251.3
[M]+ 620.23105 230.9
[M]- 620.23215 230.9
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.