CID 9588783

143667-45-2

Structural Information

Molecular Formula
C26H28N6O6S
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)NC)C(=O)O)C
InChI
InChI=1S/C26H28N6O6S/c1-26(2)20(25(37)38)32-23(36)19(24(32)39-26)30-22(35)18(14-7-5-4-6-8-14)29-17(33)13-28-31-21(34)15-9-11-16(27-3)12-10-15/h4-13,18-20,24,27H,1-3H3,(H,29,33)(H,30,35)(H,31,34)(H,37,38)/b28-13+/t18?,19-,20+,24-/m1/s1
InChIKey
IRLANQWSCXWQAI-AERKGAGDSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[(2E)-2-[[4-(methylamino)benzoyl]hydrazinylidene]acetyl]amino]-2-phenylacetyl]amino]-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

552.1791 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.18638 235.5
[M+Na]+ 575.16832 233.4
[M+NH4]+ 570.21292 233.8
[M+K]+ 591.14226 231.4
[M-H]- 551.17182 234.5
[M+Na-2H]- 573.15377 235.1
[M]+ 552.17855 233.2
[M]- 552.17965 233.2
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.