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

literature stripe

Patent stripe

patents stripe