CID 473882

Ac-val-val-lva-ile-amp

Structural Information

Molecular Formula
C36H62N6O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O)C(C)C
InChI
InChI=1S/C36H62N6O6/c1-12-24(10)32(34(46)38-19-26-15-13-14-16-37-26)42-33(45)27(21(4)5)18-29(44)28(17-20(2)3)40-35(47)31(23(8)9)41-36(48)30(22(6)7)39-25(11)43/h13-16,20-24,27-32,44H,12,17-19H2,1-11H3,(H,38,46)(H,39,43)(H,40,47)(H,41,48)(H,42,45)/t24-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
LEPMOKXQTZFHBV-VDXNIVNJSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.4731 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.48038 239.4
[M+Na]+ 697.46232 258.8
[M-H]- 673.46582 257.3
[M+NH4]+ 692.50692 258.4
[M+K]+ 713.43626 257.3
[M+H-H2O]+ 657.47036 244.3
[M+HCOO]- 719.47130 210.4
[M+CH3COO]- 733.48695 293.6
[M+Na-2H]- 695.44777 234.8
[M]+ 674.47255 230.7
[M]- 674.47365 230.7
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.