CID 9588787

143729-85-5

Structural Information

Molecular Formula
C31H29N5O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)/C=N/NC(=O)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)O)C
InChI
InChI=1S/C31H29N5O7S/c1-31(2)25(30(41)42)36-28(40)24(29(36)44-31)34-27(39)23(18-9-5-3-6-10-18)33-22(37)17-32-35-26(38)19-13-15-21(16-14-19)43-20-11-7-4-8-12-20/h3-17,23-25,29H,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)/b32-17+/t23?,24-,25+,29-/m1/s1
InChIKey
DRKKLXRADJWGPK-TXRIQHHCSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[[(2E)-2-[(4-phenoxybenzoyl)hydrazinylidene]acetyl]amino]-2-phenylacetyl]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

615.1788 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.18608 244.6
[M+Na]+ 638.16802 245.3
[M+NH4]+ 633.21262 243.4
[M+K]+ 654.14196 242.1
[M-H]- 614.17152 245.8
[M+Na-2H]- 636.15347 247.3
[M]+ 615.17825 243.6
[M]- 615.17935 243.6
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.