CID 3012143

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

Structural Information

Molecular Formula
C47H69N7O10
SMILES
CC([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C47H69N7O10/c1-32(55)42(46(62)54-28-20-25-38(54)45(61)51-35(43(49)59)29-33-21-14-12-15-22-33)53-41(58)27-19-11-9-7-5-3-2-4-6-8-10-18-26-40(57)50-36(31-39(48)56)44(60)52-37(47(63)64)30-34-23-16-13-17-24-34/h12-17,21-24,32,35-38,42,55H,2-11,18-20,25-31H2,1H3,(H2,48,56)(H2,49,59)(H,50,57)(H,51,61)(H,52,60)(H,53,58)(H,63,64)/t32?,35-,36-,37-,38-,42-/m0/s1
InChIKey
KXHBHVQIQLSULX-OFCZGOTQSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-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

891.5106 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.51788 292.4
[M+Na]+ 914.49982 291.7
[M-H]- 890.50332 296.4
[M+NH4]+ 909.54442 294.8
[M+K]+ 930.47376 288.3
[M+H-H2O]+ 874.50786 267.7
[M+HCOO]- 936.50880 294.7
[M+CH3COO]- 950.52445 324.1
[M+Na-2H]- 912.48527 323.9
[M]+ 891.51005 330.0
[M]- 891.51115 330.0
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.