CID 5274917

Chembl436439

Structural Information

Molecular Formula
C40H61N9O14
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C40H61N9O14/c1-18(2)13-28(40(62)63)47-37(59)27(16-31(54)55)45-36(58)26(15-29(41)52)46-38(60)32(19(3)4)49-39(61)33(20(5)6)48-34(56)21(7)43-30(53)17-42-35(57)25(44-22(8)50)14-23-9-11-24(51)12-10-23/h9-12,18-21,25-28,32-33,51H,13-17H2,1-8H3,(H2,41,52)(H,42,57)(H,43,53)(H,44,50)(H,45,58)(H,46,60)(H,47,59)(H,48,56)(H,49,61)(H,54,55)(H,62,63)/t21-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
QPHIBCDEDICXDK-YTACWGLBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.4338 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.44108 294.6
[M+Na]+ 914.42302 286.5
[M-H]- 890.42652 302.8
[M+NH4]+ 909.46762 295.7
[M+K]+ 930.39696 283.9
[M+H-H2O]+ 874.43106 270.6
[M+HCOO]- 936.43200 295.4
[M+CH3COO]- 950.44765 297.3
[M+Na-2H]- 912.40847 337.8
[M]+ 891.43325 330.5
[M]- 891.43435 330.5
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.