CID 6912223

C 2801x sodium salt

Structural Information

Molecular Formula
C25H29N3O12S
SMILES
CO/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O
InChI
InChI=1S/C25H29N3O12S/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35)/b17-9-/t14?,24-,25+/m1/s1
InChIKey
NJZVVAVNQYLLCW-ZARMBODXSA-N
Compound name
(6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]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

595.1472 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.15448 239.2
[M+Na]+ 618.13642 235.0
[M+NH4]+ 613.18102 233.4
[M+K]+ 634.11036 232.4
[M-H]- 594.13992 230.7
[M+Na-2H]- 616.12187 250.8
[M]+ 595.14665 234.3
[M]- 595.14775 234.3
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.