CID 25244294

Dicrocin

Structural Information

Molecular Formula
C32H44O14
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\C
InChI
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1
InChIKey
QBZWPZHDUZGTLS-IIDMIUPYSA-N
Compound name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

652.27313 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.28041 237.3
[M+Na]+ 675.26235 235.7
[M-H]- 651.26585 235.2
[M+NH4]+ 670.30695 237.2
[M+K]+ 691.23629 230.5
[M+H-H2O]+ 635.27039 224.7
[M+HCOO]- 697.27133 239.1
[M+CH3COO]- 711.28698 261.5
[M+Na-2H]- 673.24780 263.1
[M]+ 652.27258 245.2
[M]- 652.27368 245.2
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