CID 71592173

(3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-phenylprop-2-enoyl]oxy-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C16H18O7
SMILES
C1[C@@H]([C@@H]([C@H](CC1(C(=O)O)O)OC(=O)/C=C/C2=CC=CC=C2)O)O
InChI
InChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14-,16?/m0/s1
InChIKey
WTMHIVNZOSRKJU-CVVDOHLDSA-N
Compound name
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.10526 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11254 171.5
[M+Na]+ 345.09448 175.8
[M-H]- 321.09798 172.3
[M+NH4]+ 340.13908 184.3
[M+K]+ 361.06842 172.9
[M+H-H2O]+ 305.10252 165.6
[M+HCOO]- 367.10346 184.7
[M+CH3COO]- 381.11911 196.2
[M+Na-2H]- 343.07993 171.1
[M]+ 322.10471 168.0
[M]- 322.10581 168.0
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

No patent data available for this compound.