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

79
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 200.0
[M+Na]+ 639.36697 203.4
[M-H]- 615.37047 201.3
[M+NH4]+ 634.41157 221.9
[M+K]+ 655.34091 182.4
[M+H-H2O]+ 599.37501 185.9
[M+HCOO]- 661.37595 190.9
[M+CH3COO]- 675.39160 201.3
[M+Na-2H]- 637.35242 191.3
[M]+ 616.37720 195.5
[M]- 616.37830 195.5
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

patents stripe