CID 3012122

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

Structural Information

Molecular Formula
C48H74N8O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N)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=CC=C2)C(=O)O
InChI
InChI=1S/C48H74N8O10/c1-31(2)27-37(45(62)53-36(44(51)61)28-34-23-25-35(49)26-24-34)54-47(64)43(32(3)57)56-42(60)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(59)52-38(30-40(50)58)46(63)55-39(48(65)66)29-33-19-15-14-16-20-33/h14-16,19-20,23-26,31-32,36-39,43,57H,4-13,17-18,21-22,27-30,49H2,1-3H3,(H2,50,58)(H2,51,61)(H,52,59)(H,53,62)(H,54,64)(H,55,63)(H,56,60)(H,65,66)/t32?,36-,37-,38-,39-,43-/m0/s1
InChIKey
LQRHZQDIBXJZRO-CSEVOGFDSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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

922.5528 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.56008 302.7
[M+Na]+ 945.54202 300.6
[M-H]- 921.54552 308.3
[M+NH4]+ 940.58662 305.3
[M+K]+ 961.51596 296.2
[M+H-H2O]+ 905.55006 278.7
[M+HCOO]- 967.55100 304.9
[M+CH3COO]- 981.56665 336.8
[M+Na-2H]- 943.52747 343.7
[M]+ 922.55225 344.0
[M]- 922.55335 344.0
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.