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 245.8
[M+Na]+ 622.17306 241.9
[M-H]- 598.17656 254.6
[M+NH4]+ 617.21766 242.0
[M+K]+ 638.14700 243.4
[M+H-H2O]+ 582.18110 228.2
[M+HCOO]- 644.18204 255.9
[M+CH3COO]- 658.19769 268.1
[M+Na-2H]- 620.15851 241.6
[M]+ 599.18329 254.2
[M]- 599.18439 254.2
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.