CID 54715437

6-deoxy-6-beta-imidazoylbactobolin

Structural Information

Molecular Formula
C17H22Cl2N4O5
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)N3C=CN=C3)O)N
InChI
InChI=1S/C17H22Cl2N4O5/c1-7(20)14(26)22-13-11-10(15(27)28-17(13,2)16(18)19)9(24)5-8(12(11)25)23-4-3-21-6-23/h3-4,6-8,11-13,16,24-25H,5,20H2,1-2H3,(H,22,26)/t7?,8-,11+,12+,13-,17-/m0/s1
InChIKey
SZVTUZYKMOLRGP-NBWDPFOMSA-N
Compound name
N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,8-dihydroxy-6-imidazol-1-yl-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0967 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10398 194.7
[M+Na]+ 455.08592 201.1
[M-H]- 431.08942 197.0
[M+NH4]+ 450.13052 204.7
[M+K]+ 471.05986 197.5
[M+H-H2O]+ 415.09396 189.7
[M+HCOO]- 477.09490 196.8
[M+CH3COO]- 491.11055 227.2
[M+Na-2H]- 453.07137 191.4
[M]+ 432.09615 194.9
[M]- 432.09725 194.9
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.