CID 6447858

N-solanesyl-n,n'-bis(3,4-dimethoxybenzyl)ethylenediamine

Structural Information

Molecular Formula
C65H100N2O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CN(CCNCC1=CC(=C(C=C1)OC)OC)CC2=CC(=C(C=C2)OC)OC)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C65H100N2O4/c1-51(2)23-15-24-52(3)25-16-26-53(4)27-17-28-54(5)29-18-30-55(6)31-19-32-56(7)33-20-34-57(8)35-21-36-58(9)37-22-38-59(10)43-45-67(50-61-40-42-63(69-12)65(48-61)71-14)46-44-66-49-60-39-41-62(68-11)64(47-60)70-13/h23,25,27,29,31,33,35,37,39-43,47-48,66H,15-22,24,26,28,30,32,34,36,38,44-46,49-50H2,1-14H3/b52-25+,53-27+,54-29+,55-31+,56-33+,57-35+,58-37+,59-43+
InChIKey
RFCLMDXUHUITAX-KBKIXUIHSA-N
Compound name
N,N'-bis[(3,4-dimethoxyphenyl)methyl]-N'-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

972.7683 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.77558 307.0
[M+Na]+ 995.75752 323.8
[M-H]- 971.76102 308.1
[M+NH4]+ 990.80212 325.8
[M+K]+ 1011.7315 329.1
[M+H-H2O]+ 955.76556 312.4
[M+HCOO]- 1017.7665 299.3
[M+CH3COO]- 1031.7822 343.2
[M+Na-2H]- 993.74297 293.8
[M]+ 972.76775 306.3
[M]- 972.76885 306.3
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

patents stripe