CID 9574834

2-[aza(6-methylbicyclo[4.2.0]oct-2-ylidene)methoxy]acetic acid fullerene derivative

Structural Information

Molecular Formula
C44H35NO3
SMILES
CC12CCC/C(=N\OCC(=O)O)/C1C3C2=C4CC5=CC6=C7C8C(C=C6)C=C9CCC1CCC2=C6C(=C3CC2)C2=C4C5=C7C3=C2C6=C1C9=C83
InChI
InChI=1S/C44H35NO3/c1-44-12-2-3-25(45-48-16-26(46)47)43(44)35-23-11-10-18-5-4-17-6-7-19-13-20-8-9-21-14-22-15-24(42(35)44)34-32(22)38-31(21)30(20)37-29(19)27(17)36-28(18)33(23)39(34)41(36)40(37)38/h8-9,13-14,17,20,30,35,43H,2-7,10-12,15-16H2,1H3,(H,46,47)/b45-25+
InChIKey
TXSMTAGUWVOYMX-HBCCIHBTSA-N
Compound name
2-[(E)-(5-methyl-9-tetradecacyclo[24.13.1.13,35.04,11.05,10.012,34.015,33.018,31.021,30.023,28.027,38.029,37.032,36.039,41]hentetraconta-1(40),3,12(34),15(33),21,24,26,29,31,35(41),36,38-dodecaenylidene)amino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.2617 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.26898 225.0
[M+Na]+ 648.25092 229.3
[M-H]- 624.25442 232.7
[M+NH4]+ 643.29552 236.4
[M+K]+ 664.22486 216.4
[M+H-H2O]+ 608.25896 220.1
[M+HCOO]- 670.25990 222.1
[M+CH3COO]- 684.27555 226.4
[M+Na-2H]- 646.23637 220.1
[M]+ 625.26115 231.4
[M]- 625.26225 231.4
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.