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]+ 748.239516 262.5
[M+Na]+ 770.221458 267.4
[M-H]- 746.224964 264.2
[M+NH4]+ 765.266063 266.0
[M+K]+ 786.195398 260.3
[M+H-H2O]+ 730.229500 242.2
[M+HCOO]- 792.230441 266.8
[M+CH3COO]- 806.246091 269.7
[M+Na-2H]- 768.206906 286.4
[M]+ 747.23169142 298.5
[M]- 747.23278858 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.