CID 382778

Nsc670456

Structural Information

Molecular Formula
C27H32O4
SMILES
CCOC(=O)C(CC1=CC2=C(CCC2)C=C1)(CC3=CC4=C(CCC4)C=C3)C(=O)OCC
InChI
InChI=1S/C27H32O4/c1-3-30-25(28)27(26(29)31-4-2,17-19-11-13-21-7-5-9-23(21)15-19)18-20-12-14-22-8-6-10-24(22)16-20/h11-16H,3-10,17-18H2,1-2H3
InChIKey
LNDPOFBAESHPRZ-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(2,3-dihydro-1H-inden-5-ylmethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.23007 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.23735 208.9
[M+Na]+ 443.21929 211.6
[M-H]- 419.22279 215.9
[M+NH4]+ 438.26389 223.9
[M+K]+ 459.19323 207.3
[M+H-H2O]+ 403.22733 201.9
[M+HCOO]- 465.22827 224.3
[M+CH3COO]- 479.24392 226.1
[M+Na-2H]- 441.20474 205.9
[M]+ 420.22952 211.6
[M]- 420.23062 211.6
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

No patent data available for this compound.