CID 3062895

Cephabacin m1

Structural Information

Molecular Formula
C31H50N8O13S
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN)N)NC(CC(=O)N)C(CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC1)C(=O)O)O
InChI
InChI=1S/C31H50N8O13S/c1-14(2)23(26(45)37-25(44)16(33)7-5-9-32)36-18(10-20(35)41)19(40)11-22(43)52-12-15-13-53-30-31(51-3,29(50)39(30)24(15)28(48)49)38-21(42)8-4-6-17(34)27(46)47/h14,16-19,23,30,36,40H,4-13,32-34H2,1-3H3,(H2,35,41)(H,38,42)(H,46,47)(H,48,49)(H,37,44,45)/t16-,17+,18?,19?,23-,30+,31-/m0/s1
InChIKey
XCZVZZYVKNVEGK-JCAFXEPYSA-N
Compound name
(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[6-amino-4-[[(2S)-1-[[(2S)-2,5-diaminopentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.3218 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.32908 262.8
[M+Na]+ 797.31102 259.7
[M-H]- 773.31452 264.1
[M+NH4]+ 792.35562 263.7
[M+K]+ 813.28496 255.8
[M+H-H2O]+ 757.31906 243.6
[M+HCOO]- 819.32000 264.4
[M+CH3COO]- 833.33565 267.3
[M+Na-2H]- 795.29647 297.1
[M]+ 774.32125 292.0
[M]- 774.32235 292.0
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.