CID 511068

Isopropyl n-[(1s)-1-[[(1s)-2-[[(1s)-4-amino-1-[2-(benzylamino)-2-oxo-acetyl]-5-oxo-pentyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C32H43N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(C=O)N)C(=O)C(=O)NCC2=CC=CC=C2)NC(=O)OC(C)C
InChI
InChI=1S/C32H43N5O7/c1-20(2)27(37-32(43)44-21(3)4)30(41)36-26(17-22-11-7-5-8-12-22)29(40)35-25(16-15-24(33)19-38)28(39)31(42)34-18-23-13-9-6-10-14-23/h5-14,19-21,24-27H,15-18,33H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t24?,25-,26-,27-/m0/s1
InChIKey
PFJAVESWJWMMFQ-CZEMMQRTSA-N
Compound name
propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1-(benzylamino)-1,2,7-trioxoheptan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.3162 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.32348 249.6
[M+Na]+ 632.30542 241.7
[M-H]- 608.30892 252.3
[M+NH4]+ 627.35002 237.0
[M+K]+ 648.27936 244.4
[M+H-H2O]+ 592.31346 238.3
[M+HCOO]- 654.31440 213.6
[M+CH3COO]- 668.33005 276.8
[M+Na-2H]- 630.29087 238.9
[M]+ 609.31565 248.8
[M]- 609.31675 248.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.