CID 5481414

(2s)-2-(tert-butylsulfonylmethyl)-n-[[(5s,6s)-3-[[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]methyl]-5,6-dihydroxy-11-oxo-5,6-dihydrodibenzo[[?],[?]][7]annulen-8-yl]methyl]-3-(1-naphthyl)propanamide

Structural Information

Molecular Formula
C53H58N2O9S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)NCC3=CC4=C(C=C3)C(=O)C5=C(C=C(C=C5)CNC(=O)[C@H](CC6=CC=CC7=CC=CC=C76)CS(=O)(=O)C(C)(C)C)[C@@H]([C@H]4O)O
InChI
InChI=1S/C53H58N2O9S2/c1-52(2,3)65(61,62)31-39(27-37-17-11-15-35-13-7-9-19-41(35)37)50(59)54-29-33-21-23-43-45(25-33)48(57)49(58)46-26-34(22-24-44(46)47(43)56)30-55-51(60)40(32-66(63,64)53(4,5)6)28-38-18-12-16-36-14-8-10-20-42(36)38/h7-26,39-40,48-49,57-58H,27-32H2,1-6H3,(H,54,59)(H,55,60)/t39-,40-,48+,49+/m1/s1
InChIKey
ZSRJYLWHZJEYPC-XMJRZAHOSA-N
Compound name
(2S)-2-(tert-butylsulfonylmethyl)-N-[[(9S,10S)-13-[[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]methyl]-9,10-dihydroxy-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methyl]-3-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.3584 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.36568 276.3
[M+Na]+ 953.34762 283.9
[M-H]- 929.35112 279.0
[M+NH4]+ 948.39222 279.9
[M+K]+ 969.32156 259.5
[M+H-H2O]+ 913.35566 255.3
[M+HCOO]- 975.35660 280.8
[M+CH3COO]- 989.37225 309.6
[M+Na-2H]- 951.33307 295.6
[M]+ 930.35785 314.9
[M]- 930.35895 314.9
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.