CID 54715435

6-ene-bactobolin

Structural Information

Molecular Formula
C14H18Cl2N2O5
SMILES
CC(C(=O)N[C@H]1[C@H]2[C@@H](C=CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)N
InChI
InChI=1S/C14H18Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h3-6,8,10,13,19-20H,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1
InChIKey
NXFWQXSYOBNSSJ-MNRSTLFMSA-N
Compound name
N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5-dihydro-4H-isochromen-4-yl]-2-aminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.05927 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06655 175.9
[M+Na]+ 387.04849 183.1
[M-H]- 363.05199 177.7
[M+NH4]+ 382.09309 189.9
[M+K]+ 403.02243 180.0
[M+H-H2O]+ 347.05653 173.7
[M+HCOO]- 409.05747 181.1
[M+CH3COO]- 423.07312 215.3
[M+Na-2H]- 385.03394 175.5
[M]+ 364.05872 176.9
[M]- 364.05982 176.9
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.