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]+ 469.30608 219.8
[M+Na]+ 491.28802 220.0
[M-H]- 467.29152 227.6
[M+NH4]+ 486.33262 223.2
[M+K]+ 507.26196 220.3
[M+H-H2O]+ 451.29606 209.7
[M+HCOO]- 513.29700 228.6
[M+CH3COO]- 527.31265 243.4
[M+Na-2H]- 489.27347 226.6
[M]+ 468.29825 221.6
[M]- 468.29935 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.