CID 468089

Bis(methylpyrrolidine) c60

Structural Information

Molecular Formula
C41H34N2
SMILES
CN1CC2CC3CCC4=CC5C=CC6=C7C5C8=C4C3=C9C3=C2C(C1)CC1=C3C2=C3C(=C4C1CN(C4)C)CC(=C6)C3=C7C8=C92
InChI
InChI=1S/C41H34N2/c1-42-12-21-9-19-6-4-17-7-16-3-5-18-8-20-10-23-25-14-43(2)15-26(25)24-11-22(13-42)27(21)35-34(24)39-33(23)32(20)37-30(18)28(16)36-29(17)31(19)38(35)41(39)40(36)37/h3,5,7-8,16,19,21-22,26,28H,4,6,9-15H2,1-2H3
InChIKey
CHGYLHCJFZLBDT-UHFFFAOYSA-N
Compound name
16,23-dimethyl-16,23-diazatetradecacyclo[23.14.1.14,35.06,34.09,33.011,31.013,30.014,18.019,28.021,26.027,38.029,37.032,36.039,41]hentetraconta-4,7,9(33),10,13,19(28),26,29,31,35(41),36,38-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2722 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.27948 187.7
[M+Na]+ 577.26142 194.2
[M-H]- 553.26492 195.0
[M+NH4]+ 572.30602 203.8
[M+K]+ 593.23536 178.2
[M+H-H2O]+ 537.26946 184.4
[M+HCOO]- 599.27040 185.8
[M+CH3COO]- 613.28605 191.6
[M+Na-2H]- 575.24687 181.9
[M]+ 554.27165 189.4
[M]- 554.27275 189.4
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.