CID 6438445

3-fdar

Structural Information

Molecular Formula
C36H45NO12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C)O)O)C=O)/C
InChI
InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-26-21(14-38)31(43)23-24(32(26)44)30(42)20(6)33-25(23)34(45)36(7,49-33)48-13-12-22(47-8)17(3)28(40)19(5)29(41)18(4)27(15)39/h9-15,17-19,22,27-29,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19-,22-,27-,28+,29+,36-/m0/s1
InChIKey
GGZYOFVKHSKDIP-WSMWQBPRSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-26-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

683.2942 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.30148 259.9
[M+Na]+ 706.28342 266.3
[M-H]- 682.28692 255.4
[M+NH4]+ 701.32802 260.6
[M+K]+ 722.25736 253.4
[M+H-H2O]+ 666.29146 246.6
[M+HCOO]- 728.29240 262.1
[M+CH3COO]- 742.30805 265.0
[M+Na-2H]- 704.26887 262.3
[M]+ 683.29365 268.7
[M]- 683.29475 268.7
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.