CID 3012146

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C50H77N7O9
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](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C50H77N7O9/c1-34(2)29-39(47(62)56-40(30-35(3)4)48(63)55-38(46(52)61)31-36-23-17-15-18-24-36)53-44(59)27-21-13-11-9-7-5-6-8-10-12-14-22-28-45(60)54-41(33-43(51)58)49(64)57-42(50(65)66)32-37-25-19-16-20-26-37/h15-20,23-26,34-35,38-42H,5-14,21-22,27-33H2,1-4H3,(H2,51,58)(H2,52,61)(H,53,59)(H,54,60)(H,55,63)(H,56,62)(H,57,64)(H,65,66)/t38-,39-,40-,41-,42-/m0/s1
InChIKey
OYUHJQLFSDCWGL-FDXDWZSASA-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]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

919.57825 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.58553 303.2
[M+Na]+ 942.56747 302.4
[M-H]- 918.57097 309.3
[M+NH4]+ 937.61207 306.3
[M+K]+ 958.54141 295.6
[M+H-H2O]+ 902.57551 279.3
[M+HCOO]- 964.57645 306.1
[M+CH3COO]- 978.59210 335.2
[M+Na-2H]- 940.55292 342.9
[M]+ 919.57770 347.4
[M]- 919.57880 347.4
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.