CID 6476594

[tetrahydroxy-[4-(2-hydroxyethyl)piperazin-1-yl]-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C44H58N4O12S
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)CCO)O)/C
InChI
InChI=1S/C44H58N4O12S/c1-21-11-10-12-22(2)42(56)45-33-37(54)30-29(32-40(33)61-43(46-32)48-16-14-47(15-17-48)18-19-49)31-39(26(6)36(30)53)60-44(8,41(31)55)58-20-13-28(57-9)23(3)38(59-27(7)50)25(5)35(52)24(4)34(21)51/h10-13,20-21,23-25,28,34-35,38,49,51-54H,14-19H2,1-9H3,(H,45,56)/b11-10+,20-13+,22-12-/t21-,23+,24+,25+,28-,34-,35+,38+,44-/m0/s1
InChIKey
UDCFRJRFSMHPDT-JGTHUVJKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-28-[4-(2-hydroxyethyl)piperazin-1-yl]-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

866.3772 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.38448 270.8
[M+Na]+ 889.36642 280.1
[M-H]- 865.36992 266.1
[M+NH4]+ 884.41102 272.4
[M+K]+ 905.34036 264.5
[M+H-H2O]+ 849.37446 252.5
[M+HCOO]- 911.37540 273.4
[M+CH3COO]- 925.39105 276.4
[M+Na-2H]- 887.35187 275.0
[M]+ 866.37665 288.4
[M]- 866.37775 288.4
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.