CID 3012175

(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-cyclohexyl-propanoic acid

Structural Information

Molecular Formula
C48H79N7O10
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](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C48H79N7O10/c1-32(2)28-37(45(61)52-36(44(50)60)29-34-22-16-14-17-23-34)53-47(63)43(33(3)56)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-38(31-40(49)57)46(62)54-39(48(64)65)30-35-24-18-15-19-25-35/h14,16-17,22-23,32-33,35-39,43,56H,4-13,15,18-21,24-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)(H,64,65)/t33?,36-,37-,38-,39-,43-/m0/s1
InChIKey
WKWYCXAUBZWMNL-BWUAHIICSA-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-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

913.58887 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.59615 297.6
[M+Na]+ 936.57809 294.3
[M-H]- 912.58159 302.0
[M+NH4]+ 931.62269 299.4
[M+K]+ 952.55203 290.1
[M+H-H2O]+ 896.58613 273.6
[M+HCOO]- 958.58707 299.3
[M+CH3COO]- 972.60272 332.6
[M+Na-2H]- 934.56354 337.5
[M]+ 913.58832 334.8
[M]- 913.58942 334.8
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.