CID 170455665

2-[3-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-4-sulfanylbut-2-enoic acid

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC(=C(C(=O)O)N1C(=O)C(C1=O)NC(=O)[C@@H](C2=CCC=CC2)N)CS
InChI
InChI=1S/C16H19N3O5S/c1-8(7-25)12(16(23)24)19-14(21)11(15(19)22)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,25H,4-5,7,17H2,1H3,(H,18,20)(H,23,24)/t10-/m1/s1
InChIKey
RMLDRKMQNXZDQP-SNVBAGLBSA-N
Compound name
2-[3-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-4-sulfanylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 190.1
[M+Na]+ 388.093768 189.0
[M-H]- 364.097274 191.4
[M+NH4]+ 383.138373 191.9
[M+K]+ 404.067708 190.1
[M+H-H2O]+ 348.101810 174.3
[M+HCOO]- 410.102751 198.1
[M+CH3COO]- 424.118401 220.4
[M+Na-2H]- 386.079216 181.9
[M]+ 365.10400142 195.7
[M]- 365.10509858 195.7
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.