CID 15958572

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-4-phenylbutanoic acid

Structural Information

Molecular Formula
C51H79N7O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C51H79N7O9/c1-35(2)31-41(48(63)58-42(32-36(3)4)49(64)57-40(47(53)62)33-38-25-19-16-20-26-38)54-45(60)27-21-13-11-9-7-5-6-8-10-12-14-22-28-46(61)55-43(34-44(52)59)50(65)56-39(51(66)67)30-29-37-23-17-15-18-24-37/h15-20,23-26,35-36,39-43H,5-14,21-22,27-34H2,1-4H3,(H2,52,59)(H2,53,62)(H,54,60)(H,55,61)(H,56,65)(H,57,64)(H,58,63)(H,66,67)/t39-,40-,41-,42-,43-/m0/s1
InChIKey
HTEUIOJQDPTMSG-ZSDKEGLESA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

933.59393 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.60121 305.9
[M+Na]+ 956.58315 305.1
[M-H]- 932.58665 311.9
[M+NH4]+ 951.62775 308.9
[M+K]+ 972.55709 298.1
[M+H-H2O]+ 916.59119 281.9
[M+HCOO]- 978.59213 308.6
[M+CH3COO]- 992.60778 337.4
[M+Na-2H]- 954.56860 345.6
[M]+ 933.59338 349.9
[M]- 933.59448 349.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.