CID 9588784

143667-46-3

Structural Information

Molecular Formula
C28H32N6O6S
SMILES
CCCNC1=CC=C(C=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/C28H32N6O6S/c1-4-14-29-18-12-10-17(11-13-18)23(36)33-30-15-19(35)31-20(16-8-6-5-7-9-16)24(37)32-21-25(38)34-22(27(39)40)28(2,3)41-26(21)34/h5-13,15,20-22,26,29H,4,14H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/b30-15+/t20?,21-,22+,26-/m1/s1
InChIKey
QAXXRGORLKPJMJ-NHJRNHJGSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[[(2E)-2-[[4-(propylamino)benzoyl]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

580.2104 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.21768 243.3
[M+Na]+ 603.19962 238.1
[M-H]- 579.20312 249.0
[M+NH4]+ 598.24422 240.4
[M+K]+ 619.17356 240.5
[M+H-H2O]+ 563.20766 226.2
[M+HCOO]- 625.20860 253.8
[M+CH3COO]- 639.22425 268.8
[M+Na-2H]- 601.18507 238.8
[M]+ 580.20985 252.3
[M]- 580.21095 252.3
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.