CID 6450905

80026-31-9

Structural Information

Molecular Formula
C44H59N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(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]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N=CN5CCCCCC5)O)O)/C
InChI
InChI=1S/C44H59N3O12/c1-22-15-14-16-23(2)43(55)46-34-33(45-21-47-18-12-10-11-13-19-47)38(52)30-31(39(34)53)37(51)27(6)41-32(30)42(54)44(8,59-41)57-20-17-29(56-9)24(3)40(58-28(7)48)26(5)36(50)25(4)35(22)49/h14-17,20-22,24-26,29,35-36,40,49-53H,10-13,18-19H2,1-9H3,(H,46,55)/b15-14+,20-17+,23-16-,45-21?/t22-,24+,25+,26+,29-,35-,36+,40+,44-/m0/s1
InChIKey
HXNVHQBYLUBADK-GSRCPKPTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(azepan-1-ylmethylideneamino)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.40985 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.41713 273.5
[M+Na]+ 844.39907 273.9
[M-H]- 820.40257 265.8
[M+NH4]+ 839.44367 270.9
[M+K]+ 860.37301 254.3
[M+H-H2O]+ 804.40711 255.1
[M+HCOO]- 866.40805 272.0
[M+CH3COO]- 880.42370 274.6
[M+Na-2H]- 842.38452 273.9
[M]+ 821.40930 280.9
[M]- 821.41040 280.9
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.