CID 3012141

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

Structural Information

Molecular Formula
C48H73N7O10
SMILES
CCCC[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=CC=C2)C(=O)O
InChI
InChI=1S/C48H73N7O10/c1-3-4-27-36(45(61)53-37(44(50)60)30-34-23-17-15-18-24-34)52-47(63)43(33(2)56)55-42(59)29-22-14-12-10-8-6-5-7-9-11-13-21-28-41(58)51-38(32-40(49)57)46(62)54-39(48(64)65)31-35-25-19-16-20-26-35/h15-20,23-26,33,36-39,43,56H,3-14,21-22,27-32H2,1-2H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,63)(H,53,61)(H,54,62)(H,55,59)(H,64,65)/t33?,36-,37-,38-,39-,43-/m0/s1
InChIKey
WWFYLXPCDNBFHF-BWUAHIICSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-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

907.5419 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.54918 297.8
[M+Na]+ 930.53112 296.4
[M-H]- 906.53462 302.8
[M+NH4]+ 925.57572 300.3
[M+K]+ 946.50506 290.8
[M+H-H2O]+ 890.53916 274.0
[M+HCOO]- 952.54010 300.2
[M+CH3COO]- 966.55575 330.5
[M+Na-2H]- 928.51657 336.5
[M]+ 907.54135 338.0
[M]- 907.54245 338.0
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.