CID 9574831

2-[aza(3-methoxycyclohexylidene)methoxy]acetic acid fullerene derivative

Structural Information

Molecular Formula
C42H29NO4
SMILES
COC1C/C(=N\OCC(=O)O)/CC2C1=C3CC4=CC5=C6C7C(C=C5)C=C8CCC9C=CC1=C5C(=C2C=C1)C1=C3C4=C6C2=C1C5=C9C8=C72
InChI
InChI=1S/C42H29NO4/c1-46-26-14-22(43-47-15-27(44)45)13-24-23-9-8-17-3-2-16-4-5-18-10-19-6-7-20-11-21-12-25(34(24)26)36-33(21)39-32(20)31(19)38-30(18)28(16)37-29(17)35(23)40(36)42(37)41(38)39/h2-3,6-11,16,19,24,26,31H,4-5,12-15H2,1H3,(H,44,45)/b43-22-
InChIKey
UGAVDATUZQQQFG-WIMUOEIGSA-N
Compound name
2-[(Z)-(5-methoxy-7-tridecacyclo[22.13.1.13,33.04,9.010,32.013,31.016,29.019,28.021,26.025,36.027,35.030,34.037,39]nonatriaconta-1(38),3,10(32),11,13(31),14,19,22,24,27,29,33(39),34,36-tetradecaenylidene)amino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.20966 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.21694 213.6
[M+Na]+ 634.19888 219.0
[M-H]- 610.20238 221.9
[M+NH4]+ 629.24348 228.2
[M+K]+ 650.17282 208.4
[M+H-H2O]+ 594.20692 212.6
[M+HCOO]- 656.20786 214.5
[M+CH3COO]- 670.22351 217.0
[M+Na-2H]- 632.18433 212.0
[M]+ 611.20911 218.7
[M]- 611.21021 218.7
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.