CID 9575742

(trihydroxy-methoxy-heptamethyl-trioxo-phenyl-[?]yl) acetate

Structural Information

Molecular Formula
C44H49N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C3=C(C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(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)N=C(N3)C6=CC=CC=C6)/C
InChI
InChI=1S/C44H49N3O11/c1-20-14-13-15-21(2)43(54)47-34-33-32(45-42(46-33)27-16-11-10-12-17-27)29-30(38(34)52)37(51)25(6)40-31(29)41(53)44(8,58-40)56-19-18-28(55-9)22(3)39(57-26(7)48)24(5)36(50)23(4)35(20)49/h10-20,22-24,28,35-36,39,49-51H,1-9H3,(H,45,46)/b14-13+,19-18+,21-15-,47-34?/t20-,22+,23+,24+,28-,35-,36+,39+,44-/m0/s1
InChIKey
XKWMALTYIYSASB-WDDWPVPISA-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-6,23,32-trioxo-28-phenyl-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,24,26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.33673 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.34401 267.9
[M+Na]+ 818.32595 277.0
[M-H]- 794.32945 265.5
[M+NH4]+ 813.37055 270.0
[M+K]+ 834.29989 261.5
[M+H-H2O]+ 778.33399 248.3
[M+HCOO]- 840.33493 271.1
[M+CH3COO]- 854.35058 274.2
[M+Na-2H]- 816.31140 273.5
[M]+ 795.33618 285.4
[M]- 795.33728 285.4
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.