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 236.6
[M+Na]+ 618.13642 230.1
[M-H]- 594.13992 233.0
[M+NH4]+ 613.18102 228.8
[M+K]+ 634.11036 235.6
[M+H-H2O]+ 578.14446 221.4
[M+HCOO]- 640.14540 236.5
[M+CH3COO]- 654.16105 258.2
[M+Na-2H]- 616.12187 248.6
[M]+ 595.14665 246.7
[M]- 595.14775 246.7
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.