CID 485362

(4r,5s,6s,7r)-1,3-bis(cyclopropylmethyl)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C31H38N2O7
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC5=C(C=C4)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7
InChI
InChI=1S/C31H38N2O7/c34-29-23(13-21-5-7-25-27(15-21)39-11-9-37-25)32(17-19-1-2-19)31(36)33(18-20-3-4-20)24(30(29)35)14-22-6-8-26-28(16-22)40-12-10-38-26/h5-8,15-16,19-20,23-24,29-30,34-35H,1-4,9-14,17-18H2/t23-,24-,29+,30+/m1/s1
InChIKey
TVPZOFNHBJUMNP-PEMRLZPOSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2679 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.27518 221.3
[M+Na]+ 573.25712 223.5
[M-H]- 549.26062 232.2
[M+NH4]+ 568.30172 211.0
[M+K]+ 589.23106 227.7
[M+H-H2O]+ 533.26516 211.8
[M+HCOO]- 595.26610 222.0
[M+CH3COO]- 609.28175 223.4
[M+Na-2H]- 571.24257 216.8
[M]+ 550.26735 221.8
[M]- 550.26845 221.8
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.