CID 3010298

C60-6-aminocaproic acid

Structural Information

Molecular Formula
C38H23NO2
SMILES
C1C2=C3C4=C1C=C5C=CC6=C7C5=C4C8=C7C9=C(C6NCCCCCC(=O)O)C=C1C9=C4C8=C3C3=C4C(=C1)C=CC3=C2
InChI
InChI=1S/C38H23NO2/c40-23(41)4-2-1-3-9-39-38-21-8-7-17-11-19-13-18-10-15-5-6-16-12-20-14-22(38)31-29(20)33-25(16)24(15)32-27(18)28(19)34-26(17)30(21)35(31)37(34)36(32)33/h5-8,10-12,14,38-39H,1-4,9,13H2,(H,40,41)
InChIKey
KLXUUESMQILCIX-UHFFFAOYSA-N
Compound name
6-(4-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriaconta-1,3(32),5(25),6,8,10(22),12(21),13,15,17(31),18,20(28),23,26,29-pentadecaenylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.17285 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.18013 189.9
[M+Na]+ 548.16207 190.6
[M-H]- 524.16557 193.9
[M+NH4]+ 543.20667 208.3
[M+K]+ 564.13601 184.9
[M+H-H2O]+ 508.17011 179.9
[M+HCOO]- 570.17105 195.9
[M+CH3COO]- 584.18670 194.8
[M+Na-2H]- 546.14752 190.1
[M]+ 525.17230 204.4
[M]- 525.17340 204.4
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.