CID 6433496

C-calebassine

Structural Information

Molecular Formula
C40H48N4O2
SMILES
C/C=C/1\C2C3C4(N(C5=CC=CC=C5C46C(C2)[N+](C1)(CC6)C)C7C3N8C9(C7C1/C(=C\C)/C[N+]2(C(C9(C3=CC=CC=C83)CC2)C1)C)O)O
InChI
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
InChIKey
HVWCEUHZKLPKRE-XIBKSJEISA-N
Compound name
(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

616.37775 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38503 230.0
[M+Na]+ 639.36697 237.5
[M+NH4]+ 634.41157 246.7
[M+K]+ 655.34091 231.5
[M-H]- 615.37047 232.1
[M+Na-2H]- 637.35242 224.0
[M]+ 616.37720 232.9
[M]- 616.37830 232.9
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

patents stripe