CID 6476590

[(4-benzylpiperazin-1-yl)-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C49H60N4O11S
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)C5=C2SC(=N5)N6CCN(CC6)CC7=CC=CC=C7)O)/C
InChI
InChI=1S/C49H60N4O11S/c1-25-14-13-15-26(2)47(60)50-38-42(58)35-34(37-45(38)65-48(51-37)53-21-19-52(20-22-53)24-32-16-11-10-12-17-32)36-44(30(6)41(35)57)64-49(8,46(36)59)62-23-18-33(61-9)27(3)43(63-31(7)54)29(5)40(56)28(4)39(25)55/h10-18,23,25,27-29,33,39-40,43,55-58H,19-22,24H2,1-9H3,(H,50,60)/b14-13+,23-18+,26-15-/t25-,27+,28+,29+,33-,39-,40+,43+,49-/m0/s1
InChIKey
LVXHKENZKOBHKM-BPLJLAQXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(4-benzylpiperazin-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.39795 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.40523 276.8
[M+Na]+ 935.38717 287.9
[M-H]- 911.39067 273.7
[M+NH4]+ 930.43177 279.5
[M+K]+ 951.36111 271.0
[M+H-H2O]+ 895.39521 257.4
[M+HCOO]- 957.39615 280.3
[M+CH3COO]- 971.41180 283.1
[M+Na-2H]- 933.37262 282.0
[M]+ 912.39740 300.0
[M]- 912.39850 300.0
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.