CID 9588786

143729-84-4

Structural Information

Molecular Formula
C28H31N5O7S
SMILES
CCCOC1=CC=C(C=C1)C(=O)N/N=C/C(=O)NC(C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C28H31N5O7S/c1-4-14-40-18-12-10-17(11-13-18)23(35)32-29-15-19(34)30-20(16-8-6-5-7-9-16)24(36)31-21-25(37)33-22(27(38)39)28(2,3)41-26(21)33/h5-13,15,20-22,26H,4,14H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)(H,38,39)/b29-15+/t20?,21-,22+,26-/m1/s1
InChIKey
NNEUNFNJALHRCG-FIZVSFIFSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[[(2E)-2-[(4-propoxybenzoyl)hydrazinylidene]acetyl]amino]acetyl]amino]-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

581.1944 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.20168 241.7
[M+Na]+ 604.18362 237.1
[M-H]- 580.18712 247.5
[M+NH4]+ 599.22822 239.0
[M+K]+ 620.15756 239.9
[M+H-H2O]+ 564.19166 225.2
[M+HCOO]- 626.19260 251.6
[M+CH3COO]- 640.20825 265.7
[M+Na-2H]- 602.16907 236.7
[M]+ 581.19385 252.8
[M]- 581.19495 252.8
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.