CID 71588000

Yh5ray1n4b

Structural Information

Molecular Formula
C26H32O4
SMILES
CC(C)CC1=CC=C(C=C1)[C@@]2(CC[C@H](C3=C2C=C(C=C3)CC(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C26H32O4/c1-16(2)13-18-5-8-20(9-6-18)26(25(29)30)12-11-22(24(27)28)21-10-7-19(14-17(3)4)15-23(21)26/h5-10,15-17,22H,11-14H2,1-4H3,(H,27,28)(H,29,30)/t22-,26-/m1/s1
InChIKey
GXFQAIUKHDCTMF-ATIYNZHBSA-N
Compound name
(1R,4R)-6-(2-methylpropyl)-4-[4-(2-methylpropyl)phenyl]-2,3-dihydro-1H-naphthalene-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23007 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.237346 200.9
[M+Na]+ 431.219288 204.1
[M-H]- 407.222794 204.5
[M+NH4]+ 426.263893 212.6
[M+K]+ 447.193228 200.0
[M+H-H2O]+ 391.227330 193.3
[M+HCOO]- 453.228271 211.8
[M+CH3COO]- 467.243921 226.0
[M+Na-2H]- 429.204736 196.8
[M]+ 408.22952142 200.0
[M]- 408.23061858 200.0
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.