CID 5327584

Bdbm1216

Structural Information

Molecular Formula
C43H53N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)NC5=C(C(=CC=C5)OC)OC
InChI
InChI=1S/C43H53N5O8/c1-43(2,3)39(48-42(53)46-31-17-12-18-34(55-5)38(31)56-6)41(52)45-32(23-26-13-8-7-9-14-26)37(50)36(44-25-27-19-21-29(54-4)22-20-27)40(51)47-35-30-16-11-10-15-28(30)24-33(35)49/h7-22,32-33,35-37,39,44,49-50H,23-25H2,1-6H3,(H,45,52)(H,47,51)(H2,46,48,53)/t32-,33+,35-,36+,37+,39+/m0/s1
InChIKey
CRSBLGVQVRTNCO-TYTTVVLSSA-N
Compound name
(2S)-2-[(2,3-dimethoxyphenyl)carbamoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.3894 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.39668 271.3
[M+Na]+ 790.37862 278.3
[M-H]- 766.38212 275.9
[M+NH4]+ 785.42322 276.4
[M+K]+ 806.35256 273.0
[M+H-H2O]+ 750.38666 249.5
[M+HCOO]- 812.38760 277.1
[M+CH3COO]- 826.40325 301.9
[M+Na-2H]- 788.36407 300.6
[M]+ 767.38885 311.2
[M]- 767.38995 311.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.