CID 452247

Phconhet(ph)p(o)(oh)phevalvalnh2

Structural Information

Molecular Formula
C35H45N4O6P
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C(CC1=CC=CC=C1)CP(=O)(C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C35H45N4O6P/c1-23(2)30(32(36)40)38-35(43)31(24(3)4)39-34(42)28(20-25-14-8-5-9-15-25)22-46(44,45)29(21-26-16-10-6-11-17-26)37-33(41)27-18-12-7-13-19-27/h5-19,23-24,28-31H,20-22H2,1-4H3,(H2,36,40)(H,37,41)(H,38,43)(H,39,42)(H,44,45)/t28?,29?,30-,31-/m0/s1
InChIKey
LIENTGAUXNCIDX-NPYONTDKSA-N
Compound name
[3-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-benzyl-3-oxopropyl]-(1-benzamido-2-phenylethyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.31498 253.7
[M+Na]+ 671.29692 244.8
[M-H]- 647.30042 256.8
[M+NH4]+ 666.34152 249.8
[M+K]+ 687.27086 246.4
[M+H-H2O]+ 631.30496 240.5
[M+HCOO]- 693.30590 269.3
[M+CH3COO]- 707.32155 279.5
[M+Na-2H]- 669.28237 242.6
[M]+ 648.30715 250.4
[M]- 648.30825 250.4
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.