CID 502960

2-ethylbutanoyl-ile-nhch(2-oxononyl)-co-asp-leu-oh

Structural Information

Molecular Formula
C33H58N4O9
SMILES
CCCCCCCC(=O)CC(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(CC)CC
InChI
InChI=1S/C33H58N4O9/c1-8-12-13-14-15-16-23(38)18-24(35-32(44)28(21(7)9-2)37-29(41)22(10-3)11-4)30(42)34-25(19-27(39)40)31(43)36-26(33(45)46)17-20(5)6/h20-22,24-26,28H,8-19H2,1-7H3,(H,34,42)(H,35,44)(H,36,43)(H,37,41)(H,39,40)(H,45,46)/t21-,24?,25-,26-,28-/m0/s1
InChIKey
UGZXVBLYHJZWGX-BMDOTPRGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.42035 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.42763 245.2
[M+Na]+ 677.40957 258.4
[M-H]- 653.41307 260.7
[M+NH4]+ 672.45417 262.0
[M+K]+ 693.38351 259.3
[M+H-H2O]+ 637.41761 247.3
[M+HCOO]- 699.41855 216.9
[M+CH3COO]- 713.43420 283.3
[M+Na-2H]- 675.39502 237.2
[M]+ 654.41980 237.7
[M]- 654.42090 237.7
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.