CID 135483912

Nsc156215

Structural Information

Molecular Formula
C42H53NO15
SMILES
C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@@]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](C1O)C)O)C(=O)OC)OC(=O)C)C)O)(C)O)/C)OCO4)C)OC(=O)C)C)/C
InChI
InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15+/t17-,21-,23+,29-,31?,32-,38-,39-,42-/m1/s1
InChIKey
IGDMPTXQUGESNO-LKQVYFRISA-N
Compound name
methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2,16-diacetyloxy-12,14,18,19,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.3415 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.34878 273.3
[M+Na]+ 834.33072 278.4
[M-H]- 810.33422 269.6
[M+NH4]+ 829.37532 273.8
[M+K]+ 850.30466 260.6
[M+H-H2O]+ 794.33876 259.1
[M+HCOO]- 856.33970 275.0
[M+CH3COO]- 870.35535 277.7
[M+Na-2H]- 832.31617 280.9
[M]+ 811.34095 286.1
[M]- 811.34205 286.1
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.