CID 173326

Antibiotic bu 2545

Structural Information

Molecular Formula
C16H30N2O6S
SMILES
CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)C2CCCN2C)OC
InChI
InChI=1S/C16H30N2O6S/c1-8(23-3)10(17-15(22)9-6-5-7-18(9)2)14-12(20)11(19)13(21)16(24-14)25-4/h8-14,16,19-21H,5-7H2,1-4H3,(H,17,22)
InChIKey
WVXCVWNSJUNIRQ-UHFFFAOYSA-N
Compound name
N-[2-methoxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

378.18246 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18974 189.2
[M+Na]+ 401.17168 190.4
[M-H]- 377.17518 190.0
[M+NH4]+ 396.21628 198.3
[M+K]+ 417.14562 189.5
[M+H-H2O]+ 361.17972 183.0
[M+HCOO]- 423.18066 193.9
[M+CH3COO]- 437.19631 214.9
[M+Na-2H]- 399.15713 181.3
[M]+ 378.18191 188.0
[M]- 378.18301 188.0
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