CID 6320479

Chembl423453

Structural Information

Molecular Formula
C41H63N9O14
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](C)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)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C41H63N9O14/c1-19(2)15-28(41(63)64)48-38(60)27(17-32(55)56)46-37(59)26(16-29(42)52)47-39(61)33(20(3)4)50-40(62)34(21(5)6)49-36(58)23(8)45-31(54)18-43-35(57)22(7)44-30(53)14-11-24-9-12-25(51)13-10-24/h9-10,12-13,19-23,26-28,33-34,51H,11,14-18H2,1-8H3,(H2,42,52)(H,43,57)(H,44,53)(H,45,54)(H,46,59)(H,47,61)(H,48,60)(H,49,58)(H,50,62)(H,55,56)(H,63,64)/t22-,23-,26-,27-,28-,33-,34-/m0/s1
InChIKey
CDJFQDAIUFBXAV-HPBXGNKISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

905.44946 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.45674 297.1
[M+Na]+ 928.43868 289.0
[M-H]- 904.44218 305.3
[M+NH4]+ 923.48328 298.2
[M+K]+ 944.41262 286.3
[M+H-H2O]+ 888.44672 273.0
[M+HCOO]- 950.44766 297.8
[M+CH3COO]- 964.46331 299.7
[M+Na-2H]- 926.42413 340.4
[M]+ 905.44891 332.9
[M]- 905.45001 332.9
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.