CID 468429

Chembl87309

Structural Information

Molecular Formula
C48H46N4O10
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)NC(=O)OCC4=CC=CC=C4)O)O)NC(=O)C5=C(C(=CC=C5)O)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C48H46N4O10/c53-39-25-13-23-35(41(39)51-47(59)61-29-33-19-9-3-10-20-33)45(57)49-37(27-31-15-5-1-6-16-31)43(55)44(56)38(28-32-17-7-2-8-18-32)50-46(58)36-24-14-26-40(54)42(36)52-48(60)62-30-34-21-11-4-12-22-34/h1-26,37-38,43-44,53-56H,27-30H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t37-,38-,43-,44+/m0/s1
InChIKey
QVWNKOGRGYJLQL-LTMXPJNISA-N
Compound name
benzyl N-[2-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[3-hydroxy-2-(phenylmethoxycarbonylamino)benzoyl]amino]-1,6-diphenylhexan-2-yl]carbamoyl]-6-hydroxyphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.3214 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.32868 275.4
[M+Na]+ 861.31062 283.1
[M-H]- 837.31412 281.3
[M+NH4]+ 856.35522 280.9
[M+K]+ 877.28456 273.2
[M+H-H2O]+ 821.31866 251.4
[M+HCOO]- 883.31960 281.5
[M+CH3COO]- 897.33525 284.1
[M+Na-2H]- 859.29607 306.1
[M]+ 838.32085 320.1
[M]- 838.32195 320.1
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.