CID 382711

Nsc670360

Structural Information

Molecular Formula
C37H47N3O7
SMILES
CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)
InChIKey
QRTAICOFOHHOKD-UHFFFAOYSA-N
Compound name
benzyl 4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.34143 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.34871 256.9
[M+Na]+ 668.33065 249.7
[M-H]- 644.33415 262.7
[M+NH4]+ 663.37525 254.1
[M+K]+ 684.30459 250.5
[M+H-H2O]+ 628.33869 244.7
[M+HCOO]- 690.33963 270.1
[M+CH3COO]- 704.35528 274.8
[M+Na-2H]- 666.31610 251.1
[M]+ 645.34088 260.0
[M]- 645.34198 260.0
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.