CID 3012157

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

Structural Information

Molecular Formula
C48H71N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(=O)O)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/C48H71N7O11/c1-32(2)27-36(45(62)53-35(44(50)61)28-33-21-15-13-16-22-33)54-47(64)38(31-43(59)60)52-42(58)26-20-12-10-8-6-4-3-5-7-9-11-19-25-41(57)51-37(30-40(49)56)46(63)55-39(48(65)66)29-34-23-17-14-18-24-34/h13-18,21-24,32,35-39H,3-12,19-20,25-31H2,1-2H3,(H2,49,56)(H2,50,61)(H,51,57)(H,52,58)(H,53,62)(H,54,64)(H,55,63)(H,59,60)(H,65,66)/t35-,36-,37-,38-,39-/m0/s1
InChIKey
GDJUULIFNMQSGU-MQDBWYGVSA-N
Compound name
(3S)-3-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

921.5212 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.52848 298.7
[M+Na]+ 944.51042 296.4
[M-H]- 920.51392 304.3
[M+NH4]+ 939.55502 301.1
[M+K]+ 960.48436 290.8
[M+H-H2O]+ 904.51846 274.5
[M+HCOO]- 966.51940 300.9
[M+CH3COO]- 980.53505 332.3
[M+Na-2H]- 942.49587 337.7
[M]+ 921.52065 338.7
[M]- 921.52175 338.7
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.