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 220.1
[M+Na]+ 523.12579 220.3
[M-H]- 499.12929 222.9
[M+NH4]+ 518.17039 219.0
[M+K]+ 539.09973 220.8
[M+H-H2O]+ 483.13383 206.1
[M+HCOO]- 545.13477 225.2
[M+CH3COO]- 559.15042 242.4
[M+Na-2H]- 521.11124 214.1
[M]+ 500.13602 229.0
[M]- 500.13712 229.0
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.