CID 471891

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

Structural Information

Molecular Formula
C50H64N6O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)[C@H](CO)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C50H64N6O12/c1-31(2)41(55-45(61)39(27-57)53-49(65)67-29-35-21-13-7-14-22-35)47(63)51-37(25-33-17-9-5-10-18-33)43(59)44(60)38(26-34-19-11-6-12-20-34)52-48(64)42(32(3)4)56-46(62)40(28-58)54-50(66)68-30-36-23-15-8-16-24-36/h5-24,31-32,37-44,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t37-,38-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
NHAAGPONPBWZSC-XIEWNNAASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.45825 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.46553 298.4
[M+Na]+ 963.44747 298.8
[M-H]- 939.45097 306.8
[M+NH4]+ 958.49207 302.4
[M+K]+ 979.42141 291.6
[M+H-H2O]+ 923.45551 272.1
[M+HCOO]- 985.45645 302.2
[M+CH3COO]- 999.47210 304.2
[M+Na-2H]- 961.43292 336.2
[M]+ 940.45770 345.4
[M]- 940.45880 345.4
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.