CID 135459745

Schembl29625733

Structural Information

Molecular Formula
C40H52N2O14
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)OC(=O)C)C)OC)C)C)O)O)/C=N/OCCO)/C
InChI
InChI=1S/C40H52N2O14/c1-18-11-10-12-19(2)39(51)42-30-25(17-41-54-16-14-43)34(48)27-28(35(30)49)33(47)23(6)37-29(27)38(50)40(8,56-37)53-15-13-26(52-9)20(3)36(55-24(7)44)22(5)32(46)21(4)31(18)45/h10-13,15,17-18,20-22,26,31-32,36,43,45-49H,14,16H2,1-9H3,(H,42,51)/b11-10+,15-13+,19-12-,41-17+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
VIMDCEFQRYPQSI-JXFGFVKOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-2-hydroxyethoxyiminomethyl]-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-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

784.34186 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.34914 269.4
[M+Na]+ 807.33108 275.0
[M-H]- 783.33458 265.2
[M+NH4]+ 802.37568 270.0
[M+K]+ 823.30502 262.1
[M+H-H2O]+ 767.33912 255.7
[M+HCOO]- 829.34006 271.2
[M+CH3COO]- 843.35571 273.9
[M+Na-2H]- 805.31653 273.9
[M]+ 784.34131 279.8
[M]- 784.34241 279.8
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