CID 471892

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

Structural Information

Molecular Formula
C52H68N6O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)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]([C@@H](C)O)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C52H68N6O12/c1-31(2)41(55-49(65)43(33(5)59)57-51(67)69-29-37-23-15-9-16-24-37)47(63)53-39(27-35-19-11-7-12-20-35)45(61)46(62)40(28-36-21-13-8-14-22-36)54-48(64)42(32(3)4)56-50(66)44(34(6)60)58-52(68)70-30-38-25-17-10-18-26-38/h7-26,31-34,39-46,59-62H,27-30H2,1-6H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46-/m1/s1
InChIKey
SOOVANMSQIOPNU-JGKTXAGBSA-N
Compound name
benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.4895 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.49678 304.7
[M+Na]+ 991.47872 304.7
[M-H]- 967.48222 314.5
[M+NH4]+ 986.52332 309.0
[M+K]+ 1007.4527 296.9
[M+H-H2O]+ 951.48676 277.9
[M+HCOO]- 1013.4877 308.6
[M+CH3COO]- 1027.5034 310.4
[M+Na-2H]- 989.46417 343.9
[M]+ 968.48895 354.4
[M]- 968.49005 354.4
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.