CID 54676646

N-acetylbactobolin

Structural Information

Molecular Formula
C16H22Cl2N2O7
SMILES
CC(C(=O)N[C@H]1[C@H]2[C@@H]([C@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)NC(=O)C
InChI
InChI=1S/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1
InChIKey
GKNYQXFMPHUKBV-PBVVPNAOSA-N
Compound name
2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0804 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08768 186.2
[M+Na]+ 447.06962 191.7
[M-H]- 423.07312 186.9
[M+NH4]+ 442.11422 197.4
[M+K]+ 463.04356 189.8
[M+H-H2O]+ 407.07766 184.7
[M+HCOO]- 469.07860 188.2
[M+CH3COO]- 483.09425 226.1
[M+Na-2H]- 445.05507 183.9
[M]+ 424.07985 187.8
[M]- 424.08095 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.