CID 5481252

Benzyl n-[(1s)-2-[[(1s)-1-[[(1s,2r,4s)-1-benzyl-4-[[(2s)-2-[[(2s)-2-(benzyloxycarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-3-oxo-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C50H62N6O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C50H62N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-43,57H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+/m0/s1
InChIKey
OUZUQRKARZFZJH-ZUIKDLEHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.45276 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46004 296.8
[M+Na]+ 929.44198 298.7
[M-H]- 905.44548 305.9
[M+NH4]+ 924.48658 301.6
[M+K]+ 945.41592 289.4
[M+H-H2O]+ 889.45002 271.1
[M+HCOO]- 951.45096 301.5
[M+CH3COO]- 965.46661 325.6
[M+Na-2H]- 927.42743 334.8
[M]+ 906.45221 348.9
[M]- 906.45331 348.9
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.