CID 454570

Chembl9346

Structural Information

Molecular Formula
C32H53N6O8P
SMILES
CCC(C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1P(=O)(C(CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H53N6O8P/c1-8-21(4)27(30(42)34-19-20(2)3)37-29(41)24-15-12-16-38(24)47(44,45)26(17-22-13-10-9-11-14-22)36-28(40)23(18-25(33)39)35-31(43)46-32(5,6)7/h9-11,13-14,20-21,23-24,26-27H,8,12,15-19H2,1-7H3,(H2,33,39)(H,34,42)(H,35,43)(H,36,40)(H,37,41)(H,44,45)/t21?,23-,24-,26?,27-/m0/s1
InChIKey
KHPSYLOCKCGTIT-XXGCBILPSA-N
Compound name
[1-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-2-phenylethyl]-[(2S)-2-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3663 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37358 242.5
[M+Na]+ 703.35552 245.0
[M-H]- 679.35902 245.9
[M+NH4]+ 698.40012 240.5
[M+K]+ 719.32946 239.6
[M+H-H2O]+ 663.36356 221.3
[M+HCOO]- 725.36450 217.9
[M+CH3COO]- 739.38015 286.5
[M+Na-2H]- 701.34097 269.1
[M]+ 680.36575 271.6
[M]- 680.36685 271.6
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.