CID 73415

N-methylocoteamine

Structural Information

Molecular Formula
C37H40N2O6
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC3)O)O)OC
InChI
InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1
InChIKey
KFOTVHQUFWAKNY-IHLOFXLRSA-N
Compound name
(1R,14S)-20,26-dimethoxy-15,31-dimethyl-8,24-dioxa-15,31-diazaheptacyclo[23.6.2.29,12.13,7.114,18.028,32.022,34]heptatriaconta-3(37),4,6,9(36),10,12(35),18,20,22(34),25,27,32-dodecaene-6,21-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

608.28864 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29592 239.5
[M+Na]+ 631.27786 252.0
[M+NH4]+ 626.32246 246.4
[M+K]+ 647.25180 242.6
[M-H]- 607.28136 239.9
[M+Na-2H]- 629.26331 228.5
[M]+ 608.28809 241.4
[M]- 608.28919 241.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.