CID 6476580

(ethylamino-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl) acetate

Structural Information

Molecular Formula
C40H51N3O11S
SMILES
CCNC1=NC2=C(S1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C40H51N3O11S/c1-11-41-39-43-28-25-26-32(47)22(7)35-27(25)37(49)40(9,54-35)52-16-15-24(51-10)19(4)34(53-23(8)44)21(6)31(46)20(5)30(45)17(2)13-12-14-18(3)38(50)42-29(33(26)48)36(28)55-39/h12-17,19-21,24,30-31,34,45-48H,11H2,1-10H3,(H,41,43)(H,42,50)/b13-12+,16-15+,18-14-/t17-,19+,20+,21+,24-,30-,31+,34+,40-/m0/s1
InChIKey
QJEHBLPWELCVOG-WCPLMOMCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(ethylamino)-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

781.3244 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.33168 265.5
[M+Na]+ 804.31362 275.6
[M-H]- 780.31712 264.1
[M+NH4]+ 799.35822 268.6
[M+K]+ 820.28756 262.7
[M+H-H2O]+ 764.32166 248.4
[M+HCOO]- 826.32260 269.7
[M+CH3COO]- 840.33825 272.8
[M+Na-2H]- 802.29907 275.5
[M]+ 781.32385 286.5
[M]- 781.32495 286.5
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.