CID 91437

Terreic acid

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

CC1=C(C(=O)[C@H]2[C@@H](C1=O)O2)O

InChI

InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m1/s1

InChIKey

ATFNSNUJZOYXFC-RQJHMYQMSA-N

Compound name

(1R,6S)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 757
Patents: 154.02661 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	155.033886	127.3
[M+Na]+	177.015828	140.2
[M-H]-	153.019334	133.4
[M+NH4]+	172.060433	143.5
[M+K]+	192.989768	138.2
[M+H-H2O]+	137.023870	122.5
[M+HCOO]-	199.024811	148.0
[M+CH3COO]-	213.040461	178.3
[M+Na-2H]-	175.001276	134.5
[M]+	154.02606142	132.4
[M]-	154.02715858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe