CID 487455

Ipr-c(=o)n(ibu)ch2c(=o)-vifd-(+/-)abu

Structural Information

Molecular Formula
C39H62N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CN(CCC(C)C)C(=O)C(C)C
InChI
InChI=1S/C39H62N6O10/c1-10-25(9)33(44-36(51)32(23(5)6)43-30(46)21-45(18-17-22(3)4)38(53)24(7)8)37(52)42-28(19-26-15-13-12-14-16-26)34(49)41-29(20-31(47)48)35(50)40-27(11-2)39(54)55/h12-16,22-25,27-29,32-33H,10-11,17-21H2,1-9H3,(H,40,50)(H,41,49)(H,42,52)(H,43,46)(H,44,51)(H,47,48)(H,54,55)/t25-,27?,28-,29-,32-,33-/m0/s1
InChIKey
NTWXMOHKQUYPST-QUAIOVHESA-N
Compound name
(3S)-4-(1-carboxypropylamino)-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[3-methylbutyl(2-methylpropanoyl)amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.45276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.46004 274.5
[M+Na]+ 797.44198 272.4
[M-H]- 773.44548 282.1
[M+NH4]+ 792.48658 277.8
[M+K]+ 813.41592 264.5
[M+H-H2O]+ 757.45002 252.7
[M+HCOO]- 819.45096 278.2
[M+CH3COO]- 833.46661 310.2
[M+Na-2H]- 795.42743 314.2
[M]+ 774.45221 319.1
[M]- 774.45331 319.1
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.