CID 49767766

3-[[(5s)-5-(benzyloxycarbonylamino)-6-[[(1s)-1-benzyloxycarbonyl-5-[[2-(carboxymethyl)-2-hydroxy-4-methoxy-4-oxo-butanoyl]amino]pentyl]amino]-6-oxo-hexyl]carbamoyl]-3-hydroxy-5-methoxy-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H54N4O17
SMILES
COC(=O)CC(CC(=O)O)(C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)C(CC(=O)O)(CC(=O)OC)O)C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C41H54N4O17/c1-59-33(50)23-40(57,21-31(46)47)37(54)42-19-11-9-17-29(45-39(56)62-26-28-15-7-4-8-16-28)35(52)44-30(36(53)61-25-27-13-5-3-6-14-27)18-10-12-20-43-38(55)41(58,22-32(48)49)24-34(51)60-2/h3-8,13-16,29-30,57-58H,9-12,17-26H2,1-2H3,(H,42,54)(H,43,55)(H,44,52)(H,45,56)(H,46,47)(H,48,49)/t29-,30-,40?,41?/m0/s1
InChIKey
BCONTAYDRQEAME-QJIKQNCUSA-N
Compound name
3-[[(5S)-6-[[(2S)-6-[[2-(carboxymethyl)-2-hydroxy-4-methoxy-4-oxobutanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]-3-hydroxy-5-methoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.3484 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.35568 263.5
[M+Na]+ 897.33762 262.0
[M-H]- 873.34112 267.7
[M+NH4]+ 892.38222 264.9
[M+K]+ 913.31156 253.5
[M+H-H2O]+ 857.34566 241.0
[M+HCOO]- 919.34660 265.9
[M+CH3COO]- 933.36225 305.9
[M+Na-2H]- 895.32307 294.6
[M]+ 874.34785 287.7
[M]- 874.34895 287.7
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.