CID 494787

Nsc631914

Structural Information

Molecular Formula
C36H36N2O6
SMILES
CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=CC8=C(C=C7CCN6)OC(=C3O8)C(=C2OC)OC)O
InChI
InChI=1S/C36H36N2O6/c1-38-12-10-22-32-27(38)16-20-6-8-29(40-2)25(14-20)24-13-19(5-7-28(24)39)15-26-23-18-31-30(17-21(23)9-11-37-26)44-36(34(32)43-31)35(42-4)33(22)41-3/h5-8,13-14,17-18,26-27,37,39H,9-12,15-16H2,1-4H3
InChIKey
UAPOCJPEYPOSTQ-UHFFFAOYSA-N
Compound name
16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2573 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.26458 236.0
[M+Na]+ 615.24652 235.5
[M-H]- 591.25002 230.7
[M+NH4]+ 610.29112 236.7
[M+K]+ 631.22046 234.5
[M+H-H2O]+ 575.25456 222.7
[M+HCOO]- 637.25550 226.9
[M+CH3COO]- 651.27115 234.8
[M+Na-2H]- 613.23197 237.2
[M]+ 592.25675 236.5
[M]- 592.25785 236.5
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

No patent data available for this compound.