CID 111659

Einecs 272-505-6

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CC(C)OCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H21N3O5/c1-10(2)30-9-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7,10H,5,8-9,23-24H2,1-2H3
InChIKey
CLWTUYRFIABBIN-UHFFFAOYSA-N
Compound name
4,11-diamino-2-(3-propan-2-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

407.14813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.3
[M+Na]+ 430.13735 209.3
[M-H]- 406.14085 202.8
[M+NH4]+ 425.18195 210.5
[M+K]+ 446.11129 203.9
[M+H-H2O]+ 390.14539 188.3
[M+HCOO]- 452.14633 218.5
[M+CH3COO]- 466.16198 234.8
[M+Na-2H]- 428.12280 197.9
[M]+ 407.14758 204.9
[M]- 407.14868 204.9
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

patents stripe