CID 487452

Ac-ile-val-ile-phe-asp-val-nh2

Structural Information

Molecular Formula
C37H59N7O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C
InChI
InChI=1S/C37H59N7O9/c1-10-21(7)30(39-23(9)45)37(53)43-29(20(5)6)35(51)44-31(22(8)11-2)36(52)41-25(17-24-15-13-12-14-16-24)33(49)40-26(18-27(46)47)34(50)42-28(19(3)4)32(38)48/h12-16,19-22,25-26,28-31H,10-11,17-18H2,1-9H3,(H2,38,48)(H,39,45)(H,40,49)(H,41,52)(H,42,50)(H,43,53)(H,44,51)(H,46,47)/t21-,22-,25-,26-,28-,29-,30-,31-/m0/s1
InChIKey
INCKARQAVREMOP-DAADYDACSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.43744 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.44472 272.5
[M+Na]+ 768.42666 270.1
[M-H]- 744.43016 279.8
[M+NH4]+ 763.47126 275.8
[M+K]+ 784.40060 264.1
[M+H-H2O]+ 728.43470 250.6
[M+HCOO]- 790.43564 276.2
[M+CH3COO]- 804.45129 308.4
[M+Na-2H]- 766.41211 313.4
[M]+ 745.43689 318.4
[M]- 745.43799 318.4
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.