CID 135459734

Schembl30115796

Structural Information

Molecular Formula
C44H60N2O14
SMILES
CCCCOCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N2O14/c1-11-12-17-56-19-20-58-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)60-44(9,42(33)53)57-18-16-30(55-10)24(4)40(59-28(8)47)26(6)36(49)25(5)35(48)22(2)14-13-15-23(3)43(54)46-34/h13-16,18,21-22,24-26,30,35-36,40,48-52H,11-12,17,19-20H2,1-10H3,(H,46,54)/b14-13+,18-16+,23-15-,45-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
KYLXRVGJFLFWLS-INOOEMASSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-2-butoxyethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-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

3
Patents

840.4045 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.41178 278.7
[M+Na]+ 863.39372 284.4
[M-H]- 839.39722 274.7
[M+NH4]+ 858.43832 279.3
[M+K]+ 879.36766 270.6
[M+H-H2O]+ 823.40176 264.8
[M+HCOO]- 885.40270 280.4
[M+CH3COO]- 899.41835 282.8
[M+Na-2H]- 861.37917 283.4
[M]+ 840.40395 289.3
[M]- 840.40505 289.3
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

patents stripe