CID 154700045

Ns00117755

Structural Information

Molecular Formula
C42H65NO12
SMILES
CC1CC(C(C2CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(/C=C(/C1)\C)CC=C)O)C)/C(=C/C4CCC(C(C4)OC)O)/C)O)C)O)O
InChI
InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+
InChIKey
WDXIEWFELKAMEX-XMKWMFEPSA-N
Compound name
(18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.4507 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.45798 279.5
[M+Na]+ 798.43992 282.3
[M-H]- 774.44342 273.8
[M+NH4]+ 793.48452 278.2
[M+K]+ 814.41386 268.9
[M+H-H2O]+ 758.44796 257.5
[M+HCOO]- 820.44890 279.3
[M+CH3COO]- 834.46455 282.3
[M+Na-2H]- 796.42537 293.9
[M]+ 775.45015 281.3
[M]- 775.45125 281.3
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.