CID 5480858

Chembl3143753

Structural Information

Molecular Formula
C44H59N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29-,30-,34+,35-,36-,37-,38-/m0/s1
InChIKey
BOULRXFSMMLNQU-UZXKRCCTSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

801.4313 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.43858 279.5
[M+Na]+ 824.42052 281.7
[M-H]- 800.42402 287.2
[M+NH4]+ 819.46512 284.1
[M+K]+ 840.39446 271.9
[M+H-H2O]+ 784.42856 255.7
[M+HCOO]- 846.42950 284.5
[M+CH3COO]- 860.44515 308.6
[M+Na-2H]- 822.40597 315.9
[M]+ 801.43075 328.3
[M]- 801.43185 328.3
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.