CID 3056294

73680-50-9

Structural Information

Molecular Formula
C22H24Br2N2O5
SMILES
C[C@@H](C(=O)OC(CBr)Br)NC(=O)[C@H](CC1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C22H24Br2N2O5/c1-14(21(28)31-19(24)12-23)26-20(27)18(25)11-15-7-9-17(10-8-15)22(29)30-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13,25H2,1H3,(H,26,27)/t14-,18-,19?/m0/s1
InChIKey
SKAKZUMHXDPPDO-ZWSMLAFMSA-N
Compound name
benzyl 4-[(2S)-2-amino-3-[[(2S)-1-(1,2-dibromoethoxy)-1-oxopropan-2-yl]amino]-3-oxopropyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0052 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.01248 204.6
[M+Na]+ 576.99442 206.8
[M-H]- 552.99792 210.7
[M+NH4]+ 572.03902 212.7
[M+K]+ 592.96836 192.2
[M+H-H2O]+ 537.00246 207.5
[M+HCOO]- 599.00340 215.2
[M+CH3COO]- 613.01905 242.2
[M+Na-2H]- 574.97987 201.7
[M]+ 554.00465 237.7
[M]- 554.00575 237.7
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.