CID 154700147

Ns00117856

Structural Information

Molecular Formula
C28H34O10
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3)C
InChI
InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1
InChIKey
ZQJLOFNRURZAIC-XUCPCBLWSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2152 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22248 223.2
[M+Na]+ 553.20442 225.4
[M-H]- 529.20792 227.6
[M+NH4]+ 548.24902 224.3
[M+K]+ 569.17836 224.8
[M+H-H2O]+ 513.21246 214.1
[M+HCOO]- 575.21340 230.6
[M+CH3COO]- 589.22905 246.5
[M+Na-2H]- 551.18987 213.9
[M]+ 530.21465 225.7
[M]- 530.21575 225.7
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.