CID 44123781

Ku-32

Structural Information

Molecular Formula
C20H25NO8
SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2)NC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)OC)O)O
InChI
InChI=1S/C20H25NO8/c1-9-13(27-19-15(24)14(23)17(26-5)20(3,4)29-19)7-6-11-8-12(21-10(2)22)18(25)28-16(9)11/h6-8,14-15,17,19,23-24H,1-5H3,(H,21,22)/t14-,15+,17+,19+/m0/s1
InChIKey
KJAWXHNSLFJNTM-BUIAKZPTSA-N
Compound name
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

23
Patents

407.15802 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16530 193.5
[M+Na]+ 430.14724 201.5
[M-H]- 406.15074 200.6
[M+NH4]+ 425.19184 203.5
[M+K]+ 446.12118 202.5
[M+H-H2O]+ 390.15528 185.9
[M+HCOO]- 452.15622 207.7
[M+CH3COO]- 466.17187 226.7
[M+Na-2H]- 428.13269 195.3
[M]+ 407.15747 199.4
[M]- 407.15857 199.4
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