CID 487424

(2s)-2-[[(2s)-4-amino-2-[[11-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-11-oxo-undecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C43H63N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C43H63N7O10/c1-27(2)23-32(40(56)47-31(39(45)55)24-29-17-11-9-12-18-29)48-42(58)38(28(3)51)50-37(54)22-16-8-6-4-5-7-15-21-36(53)46-33(26-35(44)52)41(57)49-34(43(59)60)25-30-19-13-10-14-20-30/h9-14,17-20,27-28,31-34,38,51H,4-8,15-16,21-26H2,1-3H3,(H2,44,52)(H2,45,55)(H,46,53)(H,47,56)(H,48,58)(H,49,57)(H,50,54)(H,59,60)/t28?,31-,32-,33-,34-,38-/m0/s1
InChIKey
DXFFCEZHCABZAS-KQPPWEGVSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-11-oxoundecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.4636 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.47088 285.1
[M+Na]+ 860.45282 283.5
[M-H]- 836.45632 290.8
[M+NH4]+ 855.49742 288.0
[M+K]+ 876.42676 278.4
[M+H-H2O]+ 820.46086 261.5
[M+HCOO]- 882.46180 288.1
[M+CH3COO]- 896.47745 319.4
[M+Na-2H]- 858.43827 324.1
[M]+ 837.46305 327.3
[M]- 837.46415 327.3
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.