CID 5277550

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

Structural Information

Molecular Formula
C39H64N6O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CCO)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C39H64N6O9/c1-3-27(2)35(38(52)43-29(23-24-46)36(41)50)45-34(49)22-18-13-11-9-7-5-4-6-8-10-12-17-21-33(48)42-30(26-32(40)47)37(51)44-31(39(53)54)25-28-19-15-14-16-20-28/h14-16,19-20,27,29-31,35,46H,3-13,17-18,21-26H2,1-2H3,(H2,40,47)(H2,41,50)(H,42,48)(H,43,52)(H,44,51)(H,45,49)(H,53,54)/t27?,29-,30-,31-,35-/m0/s1
InChIKey
HSUZKPWFTCCSEM-JHIMMGTBSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-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

1
References

0
Patents

760.47345 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.48073 245.3
[M+Na]+ 783.46267 260.8
[M-H]- 759.46617 260.2
[M+NH4]+ 778.50727 255.4
[M+K]+ 799.43661 256.6
[M+H-H2O]+ 743.47071 244.9
[M+HCOO]- 805.47165 220.0
[M+CH3COO]- 819.48730 304.5
[M+Na-2H]- 781.44812 306.2
[M]+ 760.47290 231.7
[M]- 760.47400 231.8
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.