CID 3086031

Einecs 278-270-6

Structural Information

Molecular Formula
C27H30N2O3
SMILES
CCNC1=CC2=C(C=C1C)C(=C3CC(=C(C=C3O2)NCC)C)C4=CC=CC=C4C(=O)OC
InChI
InChI=1S/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3
InChIKey
QRMFKPKHIPCYEO-UHFFFAOYSA-N
Compound name
methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

430.22565 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.23293 210.5
[M+Na]+ 453.21487 217.2
[M-H]- 429.21837 219.3
[M+NH4]+ 448.25947 220.7
[M+K]+ 469.18881 213.0
[M+H-H2O]+ 413.22291 200.0
[M+HCOO]- 475.22385 228.6
[M+CH3COO]- 489.23950 241.1
[M+Na-2H]- 451.20032 212.0
[M]+ 430.22510 214.6
[M]- 430.22620 214.6
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

patents stripe