CID 170455497

2-[[(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C20H22N4O6S
SMILES
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)NCC(=O)O
InChI
InChI=1S/C20H22N4O6S/c1-2-3-11-9-31-20-15(19(30)24(20)16(11)18(29)22-8-13(26)27)23-17(28)14(21)10-4-6-12(25)7-5-10/h2-7,14-15,20,25H,8-9,21H2,1H3,(H,22,29)(H,23,28)(H,26,27)/b3-2+/t14-,15-,20-/m1/s1
InChIKey
PWAYQPPXULGJLR-ZAOUILBOSA-N
Compound name
2-[[(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.126 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.133276 208.1
[M+Na]+ 469.115218 206.2
[M-H]- 445.118724 208.5
[M+NH4]+ 464.159823 206.7
[M+K]+ 485.089158 206.7
[M+H-H2O]+ 429.123260 191.6
[M+HCOO]- 491.124201 214.9
[M+CH3COO]- 505.139851 236.9
[M+Na-2H]- 467.100666 202.2
[M]+ 446.12545142 214.1
[M]- 446.12654858 214.1
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.