CID 49767769

4-[[(5s)-5-(benzyloxycarbonylamino)-6-[[6-[[(1s)-1-benzyloxycarbonyl-5-[(4-hydroxy-4-oxo-butanoyl)amino]pentyl]amino]-6-oxo-hexyl]amino]-6-oxo-hexyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C41H57N5O12
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C41H57N5O12/c47-34(21-23-37(50)51)42-25-12-9-18-32(46-41(56)58-29-31-16-6-2-7-17-31)39(54)44-27-11-3-8-20-36(49)45-33(40(55)57-28-30-14-4-1-5-15-30)19-10-13-26-43-35(48)22-24-38(52)53/h1-2,4-7,14-17,32-33H,3,8-13,18-29H2,(H,42,47)(H,43,48)(H,44,54)(H,45,49)(H,46,56)(H,50,51)(H,52,53)/t32-,33-/m0/s1
InChIKey
BNXLRANXHGEUHH-LQJZCPKCSA-N
Compound name
4-[[(5S)-6-[[6-[[(2S)-6-(3-carboxypropanoylamino)-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxohexyl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.4004 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.40768 274.5
[M+Na]+ 834.38962 274.1
[M-H]- 810.39312 276.7
[M+NH4]+ 829.43422 273.7
[M+K]+ 850.36356 267.1
[M+H-H2O]+ 794.39766 252.3
[M+HCOO]- 856.39860 248.6
[M+CH3COO]- 870.41425 304.3
[M+Na-2H]- 832.37507 306.1
[M]+ 811.39985 304.7
[M]- 811.40095 304.7
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.