CID 5277523

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

Structural Information

Molecular Formula
C45H68N6O8
SMILES
CC(C)CC[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=CC=C2)C(=O)O
InChI
InChI=1S/C45H68N6O8/c1-32(2)27-28-35(43(56)50-36(42(47)55)29-33-21-15-13-16-22-33)48-40(53)25-19-11-9-7-5-3-4-6-8-10-12-20-26-41(54)49-37(31-39(46)52)44(57)51-38(45(58)59)30-34-23-17-14-18-24-34/h13-18,21-24,32,35-38H,3-12,19-20,25-31H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,54)(H,50,56)(H,51,57)(H,58,59)/t35-,36-,37-,38-/m0/s1
InChIKey
OBHSSIJPYMABSY-ZQWQDMLBSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-methyl-1-oxohexan-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

820.5099 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.51718 284.7
[M+Na]+ 843.49912 285.7
[M-H]- 819.50262 266.1
[M+NH4]+ 838.54372 263.8
[M+K]+ 859.47306 278.8
[M+H-H2O]+ 803.50716 262.1
[M+HCOO]- 865.50810 231.7
[M+CH3COO]- 879.52375 316.2
[M+Na-2H]- 841.48457 321.0
[M]+ 820.50935 325.6
[M]- 820.51045 325.6
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.