CID 216998

37972-03-5

Structural Information

Molecular Formula
C27H36N2O3
SMILES
CN(C)CCCCC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CCCCN(C)C
InChI
InChI=1S/C27H36N2O3/c1-28(2)15-7-5-9-24(30)20-11-13-26-22(17-20)19-23-18-21(12-14-27(23)32-26)25(31)10-6-8-16-29(3)4/h11-14,17-18H,5-10,15-16,19H2,1-4H3
InChIKey
IYHHYVDCCCZJOZ-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-xanthen-2-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

436.27258 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.27986 214.2
[M+Na]+ 459.26180 216.1
[M-H]- 435.26530 220.5
[M+NH4]+ 454.30640 224.5
[M+K]+ 475.23574 214.4
[M+H-H2O]+ 419.26984 203.9
[M+HCOO]- 481.27078 231.3
[M+CH3COO]- 495.28643 246.9
[M+Na-2H]- 457.24725 213.5
[M]+ 436.27203 220.4
[M]- 436.27313 220.4
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