CID 3012144

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

Structural Information

Molecular Formula
C46H68N8O11
SMILES
CC([C@@H](C(=O)N[C@@H](CC(=O)N)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)O
InChI
InChI=1S/C46H68N8O11/c1-30(55)41(45(63)52-35(29-38(48)57)44(62)51-33(42(49)60)26-31-20-14-12-15-21-31)54-40(59)25-19-11-9-7-5-3-2-4-6-8-10-18-24-39(58)50-34(28-37(47)56)43(61)53-36(46(64)65)27-32-22-16-13-17-23-32/h12-17,20-23,30,33-36,41,55H,2-11,18-19,24-29H2,1H3,(H2,47,56)(H2,48,57)(H2,49,60)(H,50,58)(H,51,62)(H,52,63)(H,53,61)(H,54,59)(H,64,65)/t30?,33-,34-,35-,36-,41-/m0/s1
InChIKey
RKPOZTWAIDCSPF-OJQCKAGTSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-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

908.50073 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.50801 296.0
[M+Na]+ 931.48995 292.9
[M-H]- 907.49345 301.2
[M+NH4]+ 926.53455 298.1
[M+K]+ 947.46389 289.3
[M+H-H2O]+ 891.49799 271.7
[M+HCOO]- 953.49893 297.9
[M+CH3COO]- 967.51458 299.9
[M+Na-2H]- 929.47540 336.1
[M]+ 908.50018 335.3
[M]- 908.50128 335.3
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.