CID 9588781

143667-42-9

Structural Information

Molecular Formula
C26H27N5O6S
SMILES
CC1=CC(=CC=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/C26H27N5O6S/c1-14-8-7-11-16(12-14)21(33)30-27-13-17(32)28-18(15-9-5-4-6-10-15)22(34)29-19-23(35)31-20(25(36)37)26(2,3)38-24(19)31/h4-13,18-20,24H,1-3H3,(H,28,32)(H,29,34)(H,30,33)(H,36,37)/b27-13+/t18?,19-,20+,24-/m1/s1
InChIKey
LVILLAHEXAVJPK-AILNVWELSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[(2E)-2-[(3-methylbenzoyl)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

537.1682 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.17548 231.2
[M+Na]+ 560.15742 230.4
[M+NH4]+ 555.20202 230.1
[M+K]+ 576.13136 228.0
[M-H]- 536.16092 230.1
[M+Na-2H]- 558.14287 231.1
[M]+ 537.16765 229.2
[M]- 537.16875 229.2
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.