CID 5493108

31031-62-6

Structural Information

Molecular Formula
C20H25N5O6S
SMILES
CC1(C(N2C(S1)C(C2=O)N[C@@H](C3=CC=CC=C3)C(=O)NC(=O)[C@H](CC(=O)N)N)C(=O)O)C
InChI
InChI=1S/C20H25N5O6S/c1-20(2)14(19(30)31)25-17(29)13(18(25)32-20)23-12(9-6-4-3-5-7-9)16(28)24-15(27)10(21)8-11(22)26/h3-7,10,12-14,18,23H,8,21H2,1-2H3,(H2,22,26)(H,30,31)(H,24,27,28)/t10-,12-,13?,14?,18?/m0/s1
InChIKey
JXXXATRWDITBPF-QFLXOVOZSA-N
Compound name
6-[[(1S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-2-oxo-1-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.15256 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15984 216.5
[M+Na]+ 486.14178 212.7
[M-H]- 462.14528 217.7
[M+NH4]+ 481.18638 217.6
[M+K]+ 502.11572 215.8
[M+H-H2O]+ 446.14982 202.0
[M+HCOO]- 508.15076 223.5
[M+CH3COO]- 522.16641 244.0
[M+Na-2H]- 484.12723 208.9
[M]+ 463.15201 222.3
[M]- 463.15311 222.3
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.