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 233.8
[M+Na]+ 643.22082 234.7
[M-H]- 619.22432 230.2
[M+NH4]+ 638.26542 234.0
[M+K]+ 659.19476 229.8
[M+H-H2O]+ 603.22886 222.0
[M+HCOO]- 665.22980 235.9
[M+CH3COO]- 679.24545 255.1
[M+Na-2H]- 641.20627 257.2
[M]+ 620.23105 238.8
[M]- 620.23215 238.8
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.