CID 462315

Substituted cyclic urea 16

Structural Information

Molecular Formula
C39H46N2O3
SMILES
CC(C)C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)C(C)C)O)O
InChI
InChI=1S/C39H46N2O3/c1-27(2)33-19-15-29(16-20-33)23-35-37(42)38(43)36(24-30-17-21-34(22-18-30)28(3)4)41(26-32-13-9-6-10-14-32)39(44)40(35)25-31-11-7-5-8-12-31/h5-22,27-28,35-38,42-43H,23-26H2,1-4H3/t35-,36-,37+,38+/m1/s1
InChIKey
RVRZGUWLTBTUQV-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-propan-2-ylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.3508 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35808 254.1
[M+Na]+ 613.34002 254.7
[M-H]- 589.34352 263.5
[M+NH4]+ 608.38462 252.1
[M+K]+ 629.31396 252.5
[M+H-H2O]+ 573.34806 240.9
[M+HCOO]- 635.34900 261.8
[M+CH3COO]- 649.36465 256.2
[M+Na-2H]- 611.32547 244.5
[M]+ 590.35025 248.8
[M]- 590.35135 248.8
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.