CID 21117994

66104-74-3

Structural Information

Molecular Formula
C27H36N2O2
SMILES
CCCCCNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C27H36N2O2/c1-4-7-11-17-28-22-15-16-23(29-18-19(6-3)12-8-5-2)25-24(22)26(30)20-13-9-10-14-21(20)27(25)31/h9-10,13-16,19,28-29H,4-8,11-12,17-18H2,1-3H3
InChIKey
NHECENGTXWECHS-UHFFFAOYSA-N
Compound name
1-(2-ethylhexylamino)-4-(pentylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.27768 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.28496 207.6
[M+Na]+ 443.26690 211.4
[M-H]- 419.27040 211.1
[M+NH4]+ 438.31150 219.4
[M+K]+ 459.24084 204.9
[M+H-H2O]+ 403.27494 198.2
[M+HCOO]- 465.27588 225.5
[M+CH3COO]- 479.29153 240.0
[M+Na-2H]- 441.25235 207.6
[M]+ 420.27713 210.8
[M]- 420.27823 210.8
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.