CID 462346

(4r,5s,6s,7r)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C29H38N2O5
SMILES
COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3CC3)CC4CC4)CC5=CC=C(C=C5)OC)O)O
InChI
InChI=1S/C29H38N2O5/c1-35-23-11-7-19(8-12-23)15-25-27(32)28(33)26(16-20-9-13-24(36-2)14-10-20)31(18-22-5-6-22)29(34)30(25)17-21-3-4-21/h7-14,21-22,25-28,32-33H,3-6,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
InChIKey
RUWNNMYCDLXNBR-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.27808 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.28536 213.1
[M+Na]+ 517.26730 215.7
[M-H]- 493.27080 221.8
[M+NH4]+ 512.31190 207.6
[M+K]+ 533.24124 215.3
[M+H-H2O]+ 477.27534 204.8
[M+HCOO]- 539.27628 223.7
[M+CH3COO]- 553.29193 241.6
[M+Na-2H]- 515.25275 206.8
[M]+ 494.27753 214.9
[M]- 494.27863 214.9
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.