CID 6476595

Pentahydroxy-methoxy-heptamethyl-(4-methylpiperazin-1-yl)[?]dione

Structural Information

Molecular Formula
C41H54N4O10S
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)O)C)OC)C)C5=C2SC(=N5)N6CCN(CC6)C)O)/C
InChI
InChI=1S/C41H54N4O10S/c1-19-11-10-12-20(2)39(52)42-30-35(50)27-26(29-37(30)56-40(43-29)45-16-14-44(8)15-17-45)28-36(24(6)34(27)49)55-41(7,38(28)51)54-18-13-25(53-9)21(3)32(47)23(5)33(48)22(4)31(19)46/h10-13,18-19,21-23,25,31-33,46-50H,14-17H2,1-9H3,(H,42,52)/b11-10+,18-13+,20-12-/t19-,21+,22+,23-,25-,31-,32+,33+,41-/m0/s1
InChIKey
WWOIYVNTIFQPBQ-VFLMDMEISA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-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-nonaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.3561 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.36338 262.5
[M+Na]+ 817.34532 272.5
[M-H]- 793.34882 257.1
[M+NH4]+ 812.38992 264.2
[M+K]+ 833.31926 257.6
[M+H-H2O]+ 777.35336 244.5
[M+HCOO]- 839.35430 265.4
[M+CH3COO]- 853.36995 268.6
[M+Na-2H]- 815.33077 266.0
[M]+ 794.35555 279.3
[M]- 794.35665 279.3
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.