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 232.5
[M+Na]+ 560.15742 229.5
[M-H]- 536.16092 239.0
[M+NH4]+ 555.20202 231.9
[M+K]+ 576.13136 231.6
[M+H-H2O]+ 520.16546 216.5
[M+HCOO]- 582.16640 243.0
[M+CH3COO]- 596.18205 258.1
[M+Na-2H]- 558.14287 227.8
[M]+ 537.16765 241.8
[M]- 537.16875 241.8
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.