CID 502994

4-methylpentanoyl-n-me-val-ile-asp[1(s)-methylheptyloxy]-asp-leu-oh

Structural Information

Molecular Formula
C40H71N5O11
SMILES
CCCCCC[C@H](C)OC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC(C)C
InChI
InChI=1S/C40H71N5O11/c1-12-14-15-16-17-27(10)56-33(49)22-29(37(51)41-28(21-32(47)48)36(50)43-30(40(54)55)20-24(5)6)42-38(52)34(26(9)13-2)44-39(53)35(25(7)8)45(11)31(46)19-18-23(3)4/h23-30,34-35H,12-22H2,1-11H3,(H,41,51)(H,42,52)(H,43,50)(H,44,53)(H,47,48)(H,54,55)/t26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
WLJXGXPPOATYRZ-GPHPOYFESA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(4-methylpentanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-[(2S)-octan-2-yl]oxy-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.515 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.52228 260.8
[M+Na]+ 820.50422 275.9
[M-H]- 796.50772 282.9
[M+NH4]+ 815.54882 286.7
[M+K]+ 836.47816 281.0
[M+H-H2O]+ 780.51226 265.3
[M+HCOO]- 842.51320 220.1
[M+CH3COO]- 856.52885 311.7
[M+Na-2H]- 818.48967 311.9
[M]+ 797.51445 257.4
[M]- 797.51555 257.4
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.