CID 6444555

C-alkaloid d

Structural Information

Molecular Formula
C40H48N4O2
SMILES
C/C=C/1\C2C34C5(C(N6C3C7(C8=CC=CC=C68)C(C2)[N+](C1)(CC7)C)O)C9N(C4O)C1=CC=CC=C1C91C2[N+](C/C(=C/C)/C5C2)(CC1)C
InChI
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-25-11-7-9-13-29(25)41-33(37)39(27(23)19-31(37)43)35(45)42-30-14-10-8-12-26(30)38-16-18-44(4)22-24(6-2)28(20-32(38)44)40(39,34(38)42)36(41)46/h5-14,27-28,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
InChIKey
LKJAAUJOYKUJFG-XIBKSJEISA-N
Compound name
(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.37775 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38503 198.6
[M+Na]+ 639.36697 201.7
[M-H]- 615.37047 201.0
[M+NH4]+ 634.41157 220.4
[M+K]+ 655.34091 181.1
[M+H-H2O]+ 599.37501 184.8
[M+HCOO]- 661.37595 190.2
[M+CH3COO]- 675.39160 200.2
[M+Na-2H]- 637.35242 189.9
[M]+ 616.37720 194.4
[M]- 616.37830 194.4
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.