CID 15958561

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

Structural Information

Molecular Formula
C43H66N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C43H66N6O9/c1-4-28(2)38(40(45)54)49-42(56)39(29(3)50)48-37(53)25-16-14-12-10-8-6-5-7-9-11-13-15-24-36(52)46-33(27-35(44)51)41(55)47-34(43(57)58)26-31-22-19-21-30-20-17-18-23-32(30)31/h17-23,28-29,33-34,38-39,50H,4-16,24-27H2,1-3H3,(H2,44,51)(H2,45,54)(H,46,52)(H,47,55)(H,48,53)(H,49,56)(H,57,58)/t28-,29?,33-,34-,38-,39-/m0/s1
InChIKey
TYORVIAQRIKQFV-RSUPGQKMSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.48914 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.49642 278.6
[M+Na]+ 833.47836 278.1
[M-H]- 809.48186 282.5
[M+NH4]+ 828.52296 281.4
[M+K]+ 849.45230 272.5
[M+H-H2O]+ 793.48640 257.1
[M+HCOO]- 855.48734 281.8
[M+CH3COO]- 869.50299 315.4
[M+Na-2H]- 831.46381 315.4
[M]+ 810.48859 318.1
[M]- 810.48969 318.1
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.