CID 467272

Qua-n-f-[psi]-(2s)-f-i-nh-ibu

Structural Information

Molecular Formula
C42H54N7O7P
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NP(=O)(C(CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)OC
InChI
InChI=1S/C42H54N7O7P/c1-6-28(4)38(42(54)44-26-27(2)3)48-41(53)35(23-29-15-9-7-10-16-29)49-57(55,56-5)37(24-30-17-11-8-12-18-30)47-40(52)34(25-36(43)50)46-39(51)33-22-21-31-19-13-14-20-32(31)45-33/h7-22,27-28,34-35,37-38H,6,23-26H2,1-5H3,(H2,43,50)(H,44,54)(H,46,51)(H,47,52)(H,48,53)(H,49,55)/t28-,34+,35+,37?,38-,57?/m0/s1
InChIKey
VZOGCAHCHAQQPJ-XUSCQRSLSA-N
Compound name
(2R)-N-[1-[methoxy-[[(2R)-1-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.38226 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.38954 270.0
[M+Na]+ 822.37148 274.4
[M-H]- 798.37498 274.9
[M+NH4]+ 817.41608 274.3
[M+K]+ 838.34542 264.8
[M+H-H2O]+ 782.37952 246.7
[M+HCOO]- 844.38046 275.0
[M+CH3COO]- 858.39611 313.2
[M+Na-2H]- 820.35693 301.5
[M]+ 799.38171 313.9
[M]- 799.38281 313.9
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.