CID 452248

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

Structural Information

Molecular Formula
C43H67N6O9P
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)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H67N6O9P/c1-25(2)33(37(44)50)46-40(53)35(27(5)6)47-38(51)31(22-29-18-14-12-15-19-29)24-59(56,57)32(23-30-20-16-13-17-21-30)45-39(52)34(26(3)4)48-41(54)36(28(7)8)49-42(55)58-43(9,10)11/h12-21,25-28,31-36H,22-24H2,1-11H3,(H2,44,50)(H,45,52)(H,46,53)(H,47,51)(H,48,54)(H,49,55)(H,56,57)/t31?,32?,33-,34-,35-,36-/m0/s1
InChIKey
FRDXWSPCQJVMNT-QNTZKYAPSA-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-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-2-phenylethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

842.4707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.47798 271.9
[M+Na]+ 865.45992 273.8
[M-H]- 841.46342 281.4
[M+NH4]+ 860.50452 276.6
[M+K]+ 881.43386 263.7
[M+H-H2O]+ 825.46796 248.9
[M+HCOO]- 887.46890 277.2
[M+CH3COO]- 901.48455 319.4
[M+Na-2H]- 863.44537 311.1
[M]+ 842.47015 316.5
[M]- 842.47125 316.5
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.