CID 468432

173094-21-8

Structural Information

Molecular Formula
C50H50N4O8
SMILES
CC1=C(C(=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC(=C4NC(=O)OCC5=CC=CC=C5)C)O)O)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C50H50N4O8/c1-33-17-15-27-39(43(33)53-49(59)61-31-37-23-11-5-12-24-37)47(57)51-41(29-35-19-7-3-8-20-35)45(55)46(56)42(30-36-21-9-4-10-22-36)52-48(58)40-28-16-18-34(2)44(40)54-50(60)62-32-38-25-13-6-14-26-38/h3-28,41-42,45-46,55-56H,29-32H2,1-2H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t41-,42-,45-,46+/m0/s1
InChIKey
AXBPJOLNOGCNTJ-KKWITKANSA-N
Compound name
benzyl N-[2-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[3-methyl-2-(phenylmethoxycarbonylamino)benzoyl]amino]-1,6-diphenylhexan-2-yl]carbamoyl]-6-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.36285 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.37013 278.8
[M+Na]+ 857.35207 287.6
[M-H]- 833.35557 285.1
[M+NH4]+ 852.39667 284.8
[M+K]+ 873.32601 272.5
[M+H-H2O]+ 817.36011 265.8
[M+HCOO]- 879.36105 285.3
[M+CH3COO]- 893.37670 305.8
[M+Na-2H]- 855.33752 309.9
[M]+ 834.36230 326.4
[M]- 834.36340 326.4
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.