CID 22023143

677275-33-1

Structural Information

Molecular Formula
C36H44
SMILES
CC(C)(C)C1=C2C=CC(=C3C2=C(C=C1)C4=C(C=CC5=C(C=CC3=C54)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C36H44/c1-33(2,3)25-17-15-23-29-21(25)13-19-27(35(7,8)9)31(29)24-16-18-26(34(4,5)6)22-14-20-28(36(10,11)12)32(23)30(22)24/h13-20H,1-12H3
InChIKey
UUGBGJGAHVLTRN-UHFFFAOYSA-N
Compound name
1,4,7,10-tetratert-butylperylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

97
Patents

476.3443 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35158 236.2
[M+Na]+ 499.33352 244.3
[M-H]- 475.33702 241.7
[M+NH4]+ 494.37812 249.5
[M+K]+ 515.30746 237.7
[M+H-H2O]+ 459.34156 226.6
[M+HCOO]- 521.34250 243.9
[M+CH3COO]- 535.35815 251.1
[M+Na-2H]- 497.31897 241.4
[M]+ 476.34375 244.0
[M]- 476.34485 244.0
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