CID 3011025

Schembl7270223

Structural Information

Molecular Formula
C41H46N6O9
SMILES
C1=CC=C(C=C1)CC(C(C(CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H46N6O9/c42-35(48)23-33(46-40(53)55-25-29-17-9-3-10-18-29)38(51)44-31(21-27-13-5-1-6-14-27)37(50)32(22-28-15-7-2-8-16-28)45-39(52)34(24-36(43)49)47-41(54)56-26-30-19-11-4-12-20-30/h1-20,31-34,37,50H,21-26H2,(H2,42,48)(H2,43,49)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31?,32?,33-,34-,37?/m0/s1
InChIKey
IRUNPAKIBHXWDI-MLUXBJLRSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

766.33264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.33992 269.6
[M+Na]+ 789.32186 272.7
[M-H]- 765.32536 274.6
[M+NH4]+ 784.36646 273.8
[M+K]+ 805.29580 266.4
[M+H-H2O]+ 749.32990 245.4
[M+HCOO]- 811.33084 274.4
[M+CH3COO]- 825.34649 300.4
[M+Na-2H]- 787.30731 303.8
[M]+ 766.33209 314.7
[M]- 766.33319 314.7
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

patents stripe