CID 45315

63917-72-6

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N
InChI
InChI=1S/C21H26N2O4/c1-5-23-16-9-7-13-14(11-17(16)24)15(22)8-6-12-10-18(25-2)20(26-3)21(27-4)19(12)13/h7,9-11,15H,5-6,8,22H2,1-4H3,(H,23,24)
InChIKey
VYUFNWRNNZSPHQ-UHFFFAOYSA-N
Compound name
7-amino-10-(ethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.18927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 191.0
[M+Na]+ 393.17849 198.9
[M-H]- 369.18199 199.3
[M+NH4]+ 388.22309 203.7
[M+K]+ 409.15243 202.4
[M+H-H2O]+ 353.18653 187.3
[M+HCOO]- 415.18747 209.1
[M+CH3COO]- 429.20312 229.8
[M+Na-2H]- 391.16394 192.3
[M]+ 370.18872 191.1
[M]- 370.18982 191.1
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.