CID 6476593

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

Structural Information

Molecular Formula
C48H58N4O11S
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)C7=CC=CC=C7)O)/C
InChI
InChI=1S/C48H58N4O11S/c1-24-14-13-15-25(2)46(59)49-37-41(57)34-33(36-44(37)64-47(50-36)52-21-19-51(20-22-52)31-16-11-10-12-17-31)35-43(29(6)40(34)56)63-48(8,45(35)58)61-23-18-32(60-9)26(3)42(62-30(7)53)28(5)39(55)27(4)38(24)54/h10-18,23-24,26-28,32,38-39,42,54-57H,19-22H2,1-9H3,(H,49,59)/b14-13+,23-18+,25-15-/t24-,26+,27+,28+,32-,38-,39+,42+,48-/m0/s1
InChIKey
NLTNEZPRTXRZDD-PALJRNIMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(4-phenylpiperazin-1-yl)-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

898.38226 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.38954 274.4
[M+Na]+ 921.37148 285.5
[M-H]- 897.37498 271.3
[M+NH4]+ 916.41608 277.1
[M+K]+ 937.34542 268.7
[M+H-H2O]+ 881.37952 255.1
[M+HCOO]- 943.38046 278.0
[M+CH3COO]- 957.39611 280.8
[M+Na-2H]- 919.35693 279.5
[M]+ 898.38171 297.5
[M]- 898.38281 297.5
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.