CID 3059630

76899-83-7

Structural Information

Molecular Formula
C35H36N6O10S
SMILES
CC(=O)N1C[C@@H](CC1C(=O)NC2=CC=C(C=C2)C3=CC=C(C(=O)N3)C(=O)NC(C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O)O
InChI
InChI=1S/C35H36N6O10S/c1-16(42)40-15-21(44)14-24(40)30(47)36-19-8-4-17(5-9-19)23-13-12-22(28(45)37-23)29(46)38-25(18-6-10-20(43)11-7-18)31(48)39-26-32(49)41-27(34(50)51)35(2,3)52-33(26)41/h4-13,21,24-27,33,43-44H,14-15H2,1-3H3,(H,36,47)(H,37,45)(H,38,46)(H,39,48)(H,50,51)/t21-,24?,25?,26-,27+,33+/m1/s1
InChIKey
NAAIORGIVBDWIA-OQNWUHIPSA-N
Compound name
(2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)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

732.2214 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.22868 253.0
[M+Na]+ 755.21062 259.7
[M-H]- 731.21412 253.3
[M+NH4]+ 750.25522 256.3
[M+K]+ 771.18456 253.2
[M+H-H2O]+ 715.21866 233.1
[M+HCOO]- 777.21960 257.3
[M+CH3COO]- 791.23525 260.5
[M+Na-2H]- 753.19607 267.4
[M]+ 732.22085 282.3
[M]- 732.22195 282.3
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.