CID 3059628

76899-80-4

Structural Information

Molecular Formula
C35H37N7O10S
SMILES
CC(=O)NC(CCC(=O)N)C(=O)NC1=CC=C(C=C1)C2=CC=C(C(=O)N2)C(=O)NC(C3=CC=C(C=C3)O)C(=O)N[C@H]4[C@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O
InChI
InChI=1S/C35H37N7O10S/c1-16(43)37-23(14-15-24(36)45)30(48)38-19-8-4-17(5-9-19)22-13-12-21(28(46)39-22)29(47)40-25(18-6-10-20(44)11-7-18)31(49)41-26-32(50)42-27(34(51)52)35(2,3)53-33(26)42/h4-13,23,25-27,33,44H,14-15H2,1-3H3,(H2,36,45)(H,37,43)(H,38,48)(H,39,46)(H,40,47)(H,41,49)(H,51,52)/t23?,25?,26-,27+,33+/m1/s1
InChIKey
BXKCTJTWHOCAGY-ASHJTCRBSA-N
Compound name
(2S,5S,6R)-6-[[2-[[6-[4-[(2-acetamido-5-amino-5-oxopentanoyl)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

747.23224 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.23952 262.5
[M+Na]+ 770.22146 267.4
[M-H]- 746.22496 264.2
[M+NH4]+ 765.26606 266.0
[M+K]+ 786.19540 260.3
[M+H-H2O]+ 730.22950 242.2
[M+HCOO]- 792.23044 266.8
[M+CH3COO]- 806.24609 269.7
[M+Na-2H]- 768.20691 286.4
[M]+ 747.23169 298.5
[M]- 747.23279 298.5
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.