CID 6473756

Spectrum_000206

Structural Information

Molecular Formula
C37H40N2O6
SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=CC=C4)OC5=CC(=C(C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)C=C5)O)OC)OC
InChI
InChI=1S/C37H40N2O6/c1-38-13-11-23-18-32(41-3)33-21-28(23)29(38)17-24-9-10-27(20-31(24)40)44-26-8-6-7-22(15-26)16-30-35-25(12-14-39(30)2)19-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,29-30,40H,11-14,16-17H2,1-5H3/t29-,30+/m0/s1
InChIKey
JEKDOWMTUCHNIR-XZWHSSHBSA-N
Compound name
(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24,26,31,35-dodecaen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.28864 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29592 238.7
[M+Na]+ 631.27786 232.1
[M-H]- 607.28136 226.1
[M+NH4]+ 626.32246 237.8
[M+K]+ 647.25180 234.5
[M+H-H2O]+ 591.28590 227.6
[M+HCOO]- 653.28684 225.2
[M+CH3COO]- 667.30249 233.8
[M+Na-2H]- 629.26331 239.0
[M]+ 608.28809 239.7
[M]- 608.28919 239.7
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.