CID 129348

121055-10-5

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C
InChI
InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3/t15-,16+/m1/s1
InChIKey
WJBHHTPFTVKZCV-CVEARBPZSA-N
Compound name
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

213
Patents

299.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.1
[M+Na]+ 322.10497 180.1
[M-H]- 298.10847 174.3
[M+NH4]+ 317.14957 184.8
[M+K]+ 338.07891 173.8
[M+H-H2O]+ 282.11301 156.1
[M+HCOO]- 344.11395 183.3
[M+CH3COO]- 358.12960 211.5
[M+Na-2H]- 320.09042 170.4
[M]+ 299.11520 164.5
[M]- 299.11630 164.5
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