CID 9588788

143729-89-9

Structural Information

Molecular Formula
C31H29N5O6S
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)C5=CC=CC=C5)C(=O)O)C
InChI
InChI=1S/C31H29N5O6S/c1-31(2)25(30(41)42)36-28(40)24(29(36)43-31)34-27(39)23(20-11-7-4-8-12-20)33-22(37)17-32-35-26(38)21-15-13-19(14-16-21)18-9-5-3-6-10-18/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
BBIFROPXHXCFHG-TXRIQHHCSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[[(2E)-2-[(4-phenylbenzoyl)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

599.18384 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.19112 242.2
[M+Na]+ 622.17306 243.3
[M+NH4]+ 617.21766 241.5
[M+K]+ 638.14700 239.6
[M-H]- 598.17656 243.8
[M+Na-2H]- 620.15851 245.1
[M]+ 599.18329 241.4
[M]- 599.18439 241.4
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.