CID 5327588

Bdbm1220

Structural Information

Molecular Formula
C44H52N4O8
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)/C=C/C5=CC(=C(C=C5)OC)O
InChI
InChI=1S/C44H52N4O8/c1-44(2,3)41(47-37(51)22-18-28-17-21-36(56-5)34(49)24-28)43(54)46-33(23-27-11-7-6-8-12-27)40(52)39(45-26-29-15-19-31(55-4)20-16-29)42(53)48-38-32-14-10-9-13-30(32)25-35(38)50/h6-22,24,33,35,38-41,45,49-50,52H,23,25-26H2,1-5H3,(H,46,54)(H,47,51)(H,48,53)/b22-18+/t33-,35+,38-,39+,40+,41+/m0/s1
InChIKey
WJXLHSWNRHARBG-JWELTSOOSA-N
Compound name
(2S)-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]-2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.37854 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.38582 267.7
[M+Na]+ 787.36776 275.1
[M-H]- 763.37126 272.6
[M+NH4]+ 782.41236 272.9
[M+K]+ 803.34170 269.0
[M+H-H2O]+ 747.37580 245.9
[M+HCOO]- 809.37674 273.7
[M+CH3COO]- 823.39239 297.3
[M+Na-2H]- 785.35321 295.6
[M]+ 764.37799 306.6
[M]- 764.37909 306.6
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.