CID 171334

54322-38-2

Structural Information

Molecular Formula
C16H18O7
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=CC(=O)O3)C)O)O)O
InChI
InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13+,14+,15-,16-/m0/s1
InChIKey
CQKHENXHLAUMBH-CRLRYRHBSA-N
Compound name
4-methyl-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

264
Patents

322.10526 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.112536 171.0
[M+Na]+ 345.094478 179.7
[M-H]- 321.097984 177.0
[M+NH4]+ 340.139083 182.2
[M+K]+ 361.068418 179.1
[M+H-H2O]+ 305.102520 163.8
[M+HCOO]- 367.103461 185.0
[M+CH3COO]- 381.119111 204.0
[M+Na-2H]- 343.079926 173.9
[M]+ 322.10471142 173.5
[M]- 322.10580858 173.5
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