CID 485360

(4r,5s,6s,7r)-1-[(3-aminophenyl)methyl]-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-3-[[3-(methylamino)phenyl]methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C38H42N4O7
SMILES
CNC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)N)CC4=CC5=C(C=C4)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7
InChI
InChI=1S/C38H42N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(38(42)45)22-26-4-2-6-28(39)16-26/h2-11,16-17,20-21,30-31,36-37,40,43-44H,12-15,18-19,22-23,39H2,1H3/t30-,31-,36+,37+/m1/s1
InChIKey
JZWIKLUJPPKQIL-HNNJTAFGSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-3-[[3-(methylamino)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.30536 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31264 271.6
[M+Na]+ 689.29458 272.6
[M-H]- 665.29808 284.2
[M+NH4]+ 684.33918 262.6
[M+K]+ 705.26852 276.4
[M+H-H2O]+ 649.30262 256.4
[M+HCOO]- 711.30356 273.5
[M+CH3COO]- 725.31921 272.0
[M+Na-2H]- 687.28003 266.3
[M]+ 666.30481 266.3
[M]- 666.30591 266.3
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.