CID 5277565

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

Structural Information

Molecular Formula
C51H70N6O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C51H70N6O9/c1-3-35(2)46(50(64)55-40(48(53)62)32-36-22-16-14-17-23-36)57-45(60)27-21-13-11-9-7-5-4-6-8-10-12-20-26-44(59)54-41(34-43(52)58)49(63)56-42(51(65)66)33-37-28-30-39(31-29-37)47(61)38-24-18-15-19-25-38/h14-19,22-25,28-31,35,40-42,46H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,52,58)(H2,53,62)(H,54,59)(H,55,64)(H,56,63)(H,57,60)(H,65,66)/t35?,40-,41-,42-,46-/m0/s1
InChIKey
QCTMSWQWHUFGHF-FQPGFQCZSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-benzoylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.52045 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.52773 300.0
[M+Na]+ 933.50967 301.7
[M-H]- 909.51317 306.1
[M+NH4]+ 928.55427 303.8
[M+K]+ 949.48361 293.3
[M+H-H2O]+ 893.51771 275.8
[M+HCOO]- 955.51865 303.7
[M+CH3COO]- 969.53430 331.0
[M+Na-2H]- 931.49512 337.2
[M]+ 910.51990 345.2
[M]- 910.52100 345.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.