CID 57706

100310-83-6

Structural Information

Molecular Formula
C28H40N2O4
SMILES
CC(C)(CCC(C)(C)NCC1COC2=CC=CC=C2O1)CCNCC3COC4=CC=CC=C4O3
InChI
InChI=1S/C28H40N2O4/c1-27(2,15-16-29-17-21-19-31-23-9-5-7-11-25(23)33-21)13-14-28(3,4)30-18-22-20-32-24-10-6-8-12-26(24)34-22/h5-12,21-22,29-30H,13-20H2,1-4H3
InChIKey
DNWKBCPYWYBVEB-UHFFFAOYSA-N
Compound name
1-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,6-trimethylheptane-1,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2988 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.306076 219.8
[M+Na]+ 491.288018 220.0
[M-H]- 467.291524 227.6
[M+NH4]+ 486.332623 223.2
[M+K]+ 507.261958 220.3
[M+H-H2O]+ 451.296060 209.7
[M+HCOO]- 513.297001 228.6
[M+CH3COO]- 527.312651 243.4
[M+Na-2H]- 489.273466 226.6
[M]+ 468.29825142 221.6
[M]- 468.29934858 221.6
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.