CID 3010300

C60-l-lysine

Structural Information

Molecular Formula
C38H24N2O2
SMILES
C1C2=C3C4=C1C=C5C=CC6=C7C5=C4C8=C7C9=C(C6NCCCC[C@@H](C(=O)O)N)C=C1C9=C4C8=C3C3=C4C(=C1)C=CC3=C2
InChI
InChI=1S/C38H24N2O2/c39-22(38(41)42)3-1-2-8-40-37-20-7-6-16-10-18-12-17-9-14-4-5-15-11-19-13-21(37)30-28(19)32-24(15)23(14)31-26(17)27(18)33-25(16)29(20)34(30)36(33)35(31)32/h4-7,9-11,13,22,37,40H,1-3,8,12,39H2,(H,41,42)/t22-,37?/m0/s1
InChIKey
RICAUEXBCIOWHK-HEKMFECPSA-N
Compound name
(2S)-2-amino-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

540.1838 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.19108 191.0
[M+Na]+ 563.17302 190.4
[M-H]- 539.17652 194.3
[M+NH4]+ 558.21762 208.3
[M+K]+ 579.14696 185.9
[M+H-H2O]+ 523.18106 181.8
[M+HCOO]- 585.18200 196.3
[M+CH3COO]- 599.19765 195.2
[M+Na-2H]- 561.15847 191.4
[M]+ 540.18325 204.3
[M]- 540.18435 204.3
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.