CID 24846526

96593-45-2

Structural Information

Molecular Formula
C23H24N4O7S
SMILES
CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C23H24N4O7S/c1-10-8-14(29)13(9-24-10)18(30)25-15(11-4-6-12(28)7-5-11)19(31)26-16-20(32)27-17(22(33)34)23(2,3)35-21(16)27/h4-9,15-17,21,28H,1-3H3,(H,24,29)(H,25,30)(H,26,31)(H,33,34)/t15?,16-,17-,21-/m0/s1
InChIKey
BWUVHBSUWYDKSU-YRIJJPDVSA-N
Compound name
(2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]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

500.13657 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.14385 219.4
[M+Na]+ 523.12579 220.6
[M+NH4]+ 518.17039 217.9
[M+K]+ 539.09973 219.5
[M-H]- 499.12929 216.2
[M+Na-2H]- 521.11124 217.9
[M]+ 500.13602 217.2
[M]- 500.13712 217.2
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.