CID 5745669

63340-80-7

Structural Information

Molecular Formula
C20H25N5O7S
SMILES
CC1(C(N2C(S1)C(C2=O)N[C@@H](C3=CC=C(C=C3)O)C(=O)NC(=O)[C@@H](CC(=O)N)N)C(=O)O)C
InChI
InChI=1S/C20H25N5O7S/c1-20(2)14(19(31)32)25-17(30)13(18(25)33-20)23-12(8-3-5-9(26)6-4-8)16(29)24-15(28)10(21)7-11(22)27/h3-6,10,12-14,18,23,26H,7,21H2,1-2H3,(H2,22,27)(H,31,32)(H,24,28,29)/t10-,12+,13?,14?,18?/m1/s1
InChIKey
KPEYKNWDLTWLOO-BXRJCWJHSA-N
Compound name
6-[[(1S)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]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

479.14746 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15474 219.2
[M+Na]+ 502.13668 215.1
[M-H]- 478.14018 219.2
[M+NH4]+ 497.18128 219.0
[M+K]+ 518.11062 218.6
[M+H-H2O]+ 462.14472 205.1
[M+HCOO]- 524.14566 224.7
[M+CH3COO]- 538.16131 246.1
[M+Na-2H]- 500.12213 211.1
[M]+ 479.14691 224.9
[M]- 479.14801 224.9
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.