CID 3012183

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

Structural Information

Molecular Formula
C48H73N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C48H73N7O11/c1-31(2)27-37(45(62)52-36(44(50)61)28-33-19-15-14-16-20-33)53-47(64)43(32(3)56)55-42(60)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(59)51-38(30-40(49)58)46(63)54-39(48(65)66)29-34-23-25-35(57)26-24-34/h14-16,19-20,23-26,31-32,36-39,43,56-57H,4-13,17-18,21-22,27-30H2,1-3H3,(H2,49,58)(H2,50,61)(H,51,59)(H,52,62)(H,53,64)(H,54,63)(H,55,60)(H,65,66)/t32?,36-,37-,38-,39-,43-/m0/s1
InChIKey
XMJBVLUMGLLZSV-CSEVOGFDSA-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]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

923.5368 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.54408 300.3
[M+Na]+ 946.52602 298.2
[M-H]- 922.52952 306.1
[M+NH4]+ 941.57062 302.8
[M+K]+ 962.49996 292.9
[M+H-H2O]+ 906.53406 276.4
[M+HCOO]- 968.53500 302.6
[M+CH3COO]- 982.55065 332.9
[M+Na-2H]- 944.51147 339.9
[M]+ 923.53625 340.0
[M]- 923.53735 340.0
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.