CID 16741117

Pd040559

Structural Information

Molecular Formula
C36H51N6O9P
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC)NP(=O)([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/t25-,28-,29-,30-,31+/m0/s1
InChIKey
JVJRALIDWYDPLY-HEPRJOMSSA-N
Compound name
[(1R)-1-[[(2S)-6-amino-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-phenylethyl]-N-[(2S)-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.3455 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.35278 254.6
[M+Na]+ 765.33472 258.0
[M-H]- 741.33822 256.4
[M+NH4]+ 760.37932 257.0
[M+K]+ 781.30866 255.2
[M+H-H2O]+ 725.34276 231.3
[M+HCOO]- 787.34370 258.1
[M+CH3COO]- 801.35935 289.7
[M+Na-2H]- 763.32017 271.3
[M]+ 742.34495 279.5
[M]- 742.34605 279.5
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.