CID 9574832

2-(azacyclohexylidenemethoxy)acetic acid fullerene derivative

Structural Information

Molecular Formula
C41H27NO3
SMILES
C1CC2=CC3C=CC4=C5C3C6=C2C7=C8C9=C(C=CC71)C=CC1=C9C2=C3C(=C7C1C/C(=N/OCC(=O)O)/CC7)CC(=C4)C3=C5C6=C82
InChI
InChI=1S/C41H27NO3/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/h1-2,5-7,9,11-12,16,19,25,31H,3-4,8,10,13-15H2,(H,43,44)/b42-22+
InChIKey
JUWDLJIMAVTUQB-KZUBHAMTSA-N
Compound name
2-[(E)-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-tetradecaenylideneamino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1991 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.20638 205.7
[M+Na]+ 604.18832 211.5
[M-H]- 580.19182 214.1
[M+NH4]+ 599.23292 221.1
[M+K]+ 620.16226 199.8
[M+H-H2O]+ 564.19636 204.7
[M+HCOO]- 626.19730 207.1
[M+CH3COO]- 640.21295 209.6
[M+Na-2H]- 602.17377 204.7
[M]+ 581.19855 209.8
[M]- 581.19965 209.8
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.