CID 452249

Bzocih(decoohf)-p(o)(oh)-(denh2f)vvnh2

Structural Information

Molecular Formula
C48H65N8O9P
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)P(=O)(CC(CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C48H65N8O9P/c1-7-32(6)42(56-48(62)65-27-35-21-15-10-16-22-35)47(61)52-38(25-37-26-50-29-51-37)45(59)53-39(24-34-19-13-9-14-20-34)66(63,64)28-36(23-33-17-11-8-12-18-33)44(58)55-41(31(4)5)46(60)54-40(30(2)3)43(49)57/h8-22,26,29-32,36,38-42H,7,23-25,27-28H2,1-6H3,(H2,49,57)(H,50,51)(H,52,61)(H,53,59)(H,54,60)(H,55,58)(H,56,62)(H,63,64)/t32-,36?,38-,39?,40-,41-,42-/m0/s1
InChIKey
SEMKSMNDTWFSDJ-SRWUMMODSA-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-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-2-phenylethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.46124 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.46852 288.1
[M+Na]+ 951.45046 290.8
[M-H]- 927.45396 295.3
[M+NH4]+ 946.49506 292.3
[M+K]+ 967.42440 283.1
[M+H-H2O]+ 911.45850 261.7
[M+HCOO]- 973.45944 292.3
[M+CH3COO]- 987.47509 294.5
[M+Na-2H]- 949.43591 317.6
[M]+ 928.46069 333.9
[M]- 928.46179 333.9
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.