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]+ 409.23735 200.9
[M+Na]+ 431.21929 204.1
[M-H]- 407.22279 204.5
[M+NH4]+ 426.26389 212.6
[M+K]+ 447.19323 200.0
[M+H-H2O]+ 391.22733 193.3
[M+HCOO]- 453.22827 211.8
[M+CH3COO]- 467.24392 226.0
[M+Na-2H]- 429.20474 196.8
[M]+ 408.22952 200.0
[M]- 408.23062 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.