CID 16075550

(1s,18s,21s,22s,26s,19r,20r,23r,24r,25r)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0<1,21>.0<3,24>.0<7,12>]hexacosa-7,9,11-trien-20-yl acetate

Structural Information

Molecular Formula
C36H45NO18
SMILES
CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3C([C@@]14[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C
InChI
InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34?,35+,36+/m1/s1
InChIKey
YISOUQSWAUFAAP-MQSBAOEHSA-N
Compound name
[(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.2637 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.27098 249.8
[M+Na]+ 802.25292 250.3
[M-H]- 778.25642 248.3
[M+NH4]+ 797.29752 249.5
[M+K]+ 818.22686 235.1
[M+H-H2O]+ 762.26096 236.6
[M+HCOO]- 824.26190 251.2
[M+CH3COO]- 838.27755 254.9
[M+Na-2H]- 800.23837 264.9
[M]+ 779.26315 256.6
[M]- 779.26425 256.6
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.