CID 502971

Phch2ch2co-n-me-val-ile-nhch[ch2co-morpholino]-co-asp-leu-oh

Structural Information

Molecular Formula
C39H60N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N1CCOCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C39H60N6O11/c1-8-25(6)33(43-38(53)34(24(4)5)44(7)30(46)15-14-26-12-10-9-11-13-26)37(52)41-27(21-31(47)45-16-18-56-19-17-45)35(50)40-28(22-32(48)49)36(51)42-29(39(54)55)20-23(2)3/h9-13,23-25,27-29,33-34H,8,14-22H2,1-7H3,(H,40,50)(H,41,52)(H,42,51)(H,43,53)(H,48,49)(H,54,55)/t25-,27?,28-,29-,33-,34-/m0/s1
InChIKey
VKTSJQIRKOPZHL-KTRKGMDOSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.432 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.43928 279.3
[M+Na]+ 811.42122 275.4
[M-H]- 787.42472 284.3
[M+NH4]+ 806.46582 281.2
[M+K]+ 827.39516 268.2
[M+H-H2O]+ 771.42926 257.6
[M+HCOO]- 833.43020 281.6
[M+CH3COO]- 847.44585 309.0
[M+Na-2H]- 809.40667 314.5
[M]+ 788.43145 318.8
[M]- 788.43255 318.8
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.