CID 9574833

2-(azacyclohex-2-enylidenemethoxy)acetic acid fullerene derivative

Structural Information

Molecular Formula
C41H25NO3
SMILES
C1CC2=CC3C=CC4=C5C3C6=C2C7=C8C9=C(C=CC71)C=CC1=C9C2=C3C(=C7C1C/C(=N/OCC(=O)O)/C=C7)CC(=C4)C3=C5C6=C82
InChI
InChI=1S/C41H25NO3/c43-27(44)15-45-42-22-8-10-23-25(14-22)24-9-7-17-2-1-16-3-4-18-11-19-5-6-20-12-21-13-26(23)35-33(21)38-32(20)31(19)37-30(18)28(16)36-29(17)34(24)39(35)41(36)40(37)38/h1-2,5-12,16,19,25,31H,3-4,13-15H2,(H,43,44)/b42-22+
InChIKey
RMZPLAJCZVAOOA-KZUBHAMTSA-N
Compound name
2-[(Z)-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),3,5,10(32),11,13(31),14,19,22,24,27,29,33(39),34,36-pentadecaenylideneamino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.1835 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.19078 206.5
[M+Na]+ 602.17272 213.0
[M-H]- 578.17622 215.3
[M+NH4]+ 597.21732 222.1
[M+K]+ 618.14666 201.6
[M+H-H2O]+ 562.18076 205.7
[M+HCOO]- 624.18170 208.9
[M+CH3COO]- 638.19735 210.8
[M+Na-2H]- 600.15817 206.1
[M]+ 579.18295 211.5
[M]- 579.18405 211.5
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.