CID 6478528

(2s)-2-[[(e)-3-(3,4-dibenzyloxyphenyl)prop-2-enoyl]amino]-n-(3-hydroxy-4-methoxy-phenyl)-n'-trityl-pentanediamide

Structural Information

Molecular Formula
C54H49N3O7
SMILES
COC1=C(C=C(C=C1)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)/C=C/C5=CC(=C(C=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O
InChI
InChI=1S/C54H49N3O7/c1-62-48-32-29-45(36-47(48)58)55-53(61)46(30-34-52(60)57-54(42-21-11-4-12-22-42,43-23-13-5-14-24-43)44-25-15-6-16-26-44)56-51(59)33-28-39-27-31-49(63-37-40-17-7-2-8-18-40)50(35-39)64-38-41-19-9-3-10-20-41/h2-29,31-33,35-36,46,58H,30,34,37-38H2,1H3,(H,55,61)(H,56,59)(H,57,60)/b33-28+/t46-/m0/s1
InChIKey
QIULGBXNUYJKAM-CVGYWYHOSA-N
Compound name
(2S)-2-[[(E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]amino]-N-(3-hydroxy-4-methoxyphenyl)-N'-tritylpentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.35706 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.36434 286.8
[M+Na]+ 874.34628 278.4
[M-H]- 850.34978 300.5
[M+NH4]+ 869.39088 272.8
[M+K]+ 890.32022 275.9
[M+H-H2O]+ 834.35432 268.3
[M+HCOO]- 896.35526 298.3
[M+CH3COO]- 910.37091 303.8
[M+Na-2H]- 872.33173 285.2
[M]+ 851.35651 284.3
[M]- 851.35761 284.3
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.