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]+ 538.175476 232.5
[M+Na]+ 560.157418 229.5
[M-H]- 536.160924 239.0
[M+NH4]+ 555.202023 231.9
[M+K]+ 576.131358 231.6
[M+H-H2O]+ 520.165460 216.5
[M+HCOO]- 582.166401 243.0
[M+CH3COO]- 596.182051 258.1
[M+Na-2H]- 558.142866 227.8
[M]+ 537.16765142 241.8
[M]- 537.16874858 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.