CID 487449

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

Structural Information

Molecular Formula
C32H50N6O8
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)NC(=O)C
InChI
InChI=1S/C32H50N6O8/c1-8-18(5)26(34-20(7)39)32(46)37-25(17(3)4)30(44)38-27(19(6)9-2)31(45)36-23(15-21-13-11-10-12-14-21)29(43)35-22(28(33)42)16-24(40)41/h10-14,17-19,22-23,25-27H,8-9,15-16H2,1-7H3,(H2,33,42)(H,34,39)(H,35,43)(H,36,45)(H,37,46)(H,38,44)(H,40,41)/t18-,19-,22-,23-,25-,26-,27-/m0/s1
InChIKey
FCULANUFDVKDCH-WTXDMHDISA-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-amino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.369 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.37628 223.3
[M+Na]+ 669.35822 242.6
[M-H]- 645.36172 244.5
[M+NH4]+ 664.40282 240.2
[M+K]+ 685.33216 237.8
[M+H-H2O]+ 629.36626 226.5
[M+HCOO]- 691.36720 196.7
[M+CH3COO]- 705.38285 288.2
[M+Na-2H]- 667.34367 290.2
[M]+ 646.36845 211.3
[M]- 646.36955 211.3
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.