CID 3012177

(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-bromophenyl)propanoic acid

Structural Information

Molecular Formula
C48H72BrN7O10
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)Br)C(=O)O
InChI
InChI=1S/C48H72BrN7O10/c1-31(2)27-37(45(62)53-36(44(51)61)28-33-19-15-14-16-20-33)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)29-34-23-25-35(49)26-24-34/h14-16,19-20,23-26,31-32,36-39,43,57H,4-13,17-18,21-22,27-30H2,1-3H3,(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
LCCWSPHPFPKAHR-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-bromophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.4524 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.45968 304.9
[M+Na]+ 1008.4416 303.5
[M-H]- 984.44512 310.4
[M+NH4]+ 1003.4862 307.4
[M+K]+ 1024.4156 297.6
[M+H-H2O]+ 968.44966 282.6
[M+HCOO]- 1030.4506 307.2
[M+CH3COO]- 1044.4663 330.8
[M+Na-2H]- 1006.4271 341.9
[M]+ 985.45185 342.9
[M]- 985.45295 342.9
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.