CID 6478432

Chembl3274604

Structural Information

Molecular Formula
C38H48N2O11
SMILES
C[C@H]1/C=C/C=C(\C2=NCC3=C(N2)C(=C4C(=C3O)C5=C(C(=C4O)C)O[C@@](C5=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)O)/C
InChI
InChI=1S/C38H48N2O11/c1-16-11-10-12-17(2)37-39-15-23-28(40-37)33(46)26-25(32(23)45)27-35(21(6)31(26)44)51-38(8,36(27)47)49-14-13-24(48-9)18(3)34(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-14,16,18-20,24,29-30,34,42-46H,15H2,1-9H3,(H,39,40)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
DLGZLZUMTFFTKI-UPZFVJMDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(29),2,4,9,19,21,23,26(30),27-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.3258 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.33308 276.1
[M+Na]+ 731.31502 283.9
[M-H]- 707.31852 271.6
[M+NH4]+ 726.35962 276.9
[M+K]+ 747.28896 267.3
[M+H-H2O]+ 691.32306 262.4
[M+HCOO]- 753.32400 278.0
[M+CH3COO]- 767.33965 280.5
[M+Na-2H]- 729.30047 275.9
[M]+ 708.32525 286.8
[M]- 708.32635 286.8
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

No patent data available for this compound.