CID 471483

Xv076

Structural Information

Molecular Formula
C29H32N2O5
SMILES
C1CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=COC=C4)O)O)CC5=COC=C5
InChI
InChI=1S/C29H32N2O5/c32-27-25(15-23-11-13-35-19-23)30(17-21-7-3-1-4-8-21)29(34)31(18-22-9-5-2-6-10-22)26(28(27)33)16-24-12-14-36-20-24/h1,3-5,7-14,19-20,25-28,32-33H,2,6,15-18H2/t25-,26-,27+,28+/m1/s1
InChIKey
XJLPROBZMMNBJF-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-4,7-bis(furan-3-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.2311 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.23838 220.1
[M+Na]+ 511.22032 223.7
[M-H]- 487.22382 233.0
[M+NH4]+ 506.26492 223.2
[M+K]+ 527.19426 223.5
[M+H-H2O]+ 471.22836 210.1
[M+HCOO]- 533.22930 233.4
[M+CH3COO]- 547.24495 226.6
[M+Na-2H]- 509.20577 213.8
[M]+ 488.23055 217.9
[M]- 488.23165 217.9
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.