CID 6326387

Bdbm1032

Structural Information

Molecular Formula
C35H42N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](C/C=C/C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41)/b12-9+/t26-,29+,30+,31-,32+/m1/s1
InChIKey
CEJZVKZLVAQAHB-XGZUOCAGSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.30426 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.31154 242.4
[M+Na]+ 609.29348 238.7
[M-H]- 585.29698 246.8
[M+NH4]+ 604.33808 244.1
[M+K]+ 625.26742 235.4
[M+H-H2O]+ 569.30152 233.2
[M+HCOO]- 631.30246 252.2
[M+CH3COO]- 645.31811 257.2
[M+Na-2H]- 607.27893 236.5
[M]+ 586.30371 240.8
[M]- 586.30481 240.8
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.