CID 3047354

63341-26-4

Structural Information

Molecular Formula
C23H31N5O7S
SMILES
CC(C)N[C@H](CC(=O)N)C(=O)NC(=O)[C@H](C1=CC=C(C=C1)O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)O
InChI
InChI=1S/C23H31N5O7S/c1-10(2)25-13(9-14(24)30)18(31)27-19(32)15(11-5-7-12(29)8-6-11)26-16-20(33)28-17(22(34)35)23(3,4)36-21(16)28/h5-8,10,13,15-17,21,25-26,29H,9H2,1-4H3,(H2,24,30)(H,34,35)(H,27,31,32)/t13-,15+,16?,17?,21?/m1/s1
InChIKey
XAZSMWIDUGCZBG-IKXCUYCQSA-N
Compound name
6-[[(1S)-2-[[(2R)-4-amino-4-oxo-2-(propan-2-ylamino)butanoyl]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

521.1944 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.20168 231.0
[M+Na]+ 544.18362 225.3
[M+NH4]+ 539.22822 227.6
[M+K]+ 560.15756 226.8
[M-H]- 520.18712 225.2
[M+Na-2H]- 542.16907 225.0
[M]+ 521.19385 226.6
[M]- 521.19495 226.6
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.