CID 6476676

Schembl14497261

Structural Information

Molecular Formula
C42H52N2O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)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)N5CCC(=O)CC5)/C
InChI
InChI=1S/C42H52N2O13/c1-19-11-10-12-20(2)41(53)43-31-32(44-16-13-26(46)14-17-44)37(51)28-29(36(31)50)35(49)24(6)39-30(28)40(52)42(8,57-39)55-18-15-27(54-9)21(3)38(56-25(7)45)23(5)34(48)22(4)33(19)47/h10-12,15,18-19,21-23,27,33-34,38,47-49H,13-14,16-17H2,1-9H3,(H,43,53)/b11-10+,18-15+,20-12-/t19-,21+,22+,23+,27-,33-,34+,38+,42-/m0/s1
InChIKey
QSEPFYIOCWRNBR-HCJAFEMBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(4-oxopiperidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

792.3469 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.35418 279.7
[M+Na]+ 815.33612 284.7
[M-H]- 791.33962 274.5
[M+NH4]+ 810.38072 279.5
[M+K]+ 831.31006 269.8
[M+H-H2O]+ 775.34416 264.9
[M+HCOO]- 837.34510 280.6
[M+CH3COO]- 851.36075 283.1
[M+Na-2H]- 813.32157 280.3
[M]+ 792.34635 288.3
[M]- 792.34745 288.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe