CID 6479047

[pentahydroxy-methoxy-heptamethyl-[4-(2-methylallyl)piperazin-1-yl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C45H61N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=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)C(=C2N5CCN(CC5)CC(=C)C)O)O)/C
InChI
InChI=1S/C45H61N3O12/c1-22(2)21-47-16-18-48(19-17-47)35-34-39(53)32-31(40(35)54)33-42(28(8)38(32)52)60-45(10,43(33)55)58-20-15-30(57-11)25(5)41(59-29(9)49)27(7)37(51)26(6)36(50)23(3)13-12-14-24(4)44(56)46-34/h12-15,20,23,25-27,30,36-37,41,50-54H,1,16-19,21H2,2-11H3,(H,46,56)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,36-,37+,41+,45-/m0/s1
InChIKey
WQFHCAWXTLCSPB-BVHPQESASA-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-26-[4-(2-methylprop-2-enyl)piperazin-1-yl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.42554 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.43282 282.1
[M+Na]+ 858.41476 287.6
[M-H]- 834.41826 276.3
[M+NH4]+ 853.45936 282.0
[M+K]+ 874.38870 271.9
[M+H-H2O]+ 818.42280 266.6
[M+HCOO]- 880.42374 283.0
[M+CH3COO]- 894.43939 285.4
[M+Na-2H]- 856.40021 282.4
[M]+ 835.42499 293.3
[M]- 835.42609 293.3
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

No patent data available for this compound.