CID 441084

Cephemimycin

Structural Information

Molecular Formula
C16H22N4O9S
SMILES
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N
InChI
InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1
InChIKey
LXWBXEWUSAABOA-VXSYNFHWSA-N
Compound name
(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

74
References

1174
Patents

446.11075 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11803 208.2
[M+Na]+ 469.09997 203.4
[M+NH4]+ 464.14457 204.6
[M+K]+ 485.07391 203.9
[M-H]- 445.10347 199.7
[M+Na-2H]- 467.08542 201.0
[M]+ 446.11020 203.2
[M]- 446.11130 203.2
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