CID 6476581

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

Structural Information

Molecular Formula
C42H55N3O11S
SMILES
CCCCNC1=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/C42H55N3O11S/c1-11-12-17-43-41-45-30-27-28-34(49)24(7)37-29(27)39(51)42(9,56-37)54-18-16-26(53-10)21(4)36(55-25(8)46)23(6)33(48)22(5)32(47)19(2)14-13-15-20(3)40(52)44-31(35(28)50)38(30)57-41/h13-16,18-19,21-23,26,32-33,36,47-50H,11-12,17H2,1-10H3,(H,43,45)(H,44,52)/b14-13+,18-16+,20-15-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKey
DRHMFLVQMJMDFG-KSFAPNOVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(butylamino)-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

809.3557 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.36298 270.6
[M+Na]+ 832.34492 280.7
[M-H]- 808.34842 269.2
[M+NH4]+ 827.38952 273.7
[M+K]+ 848.31886 267.6
[M+H-H2O]+ 792.35296 253.4
[M+HCOO]- 854.35390 274.7
[M+CH3COO]- 868.36955 277.7
[M+Na-2H]- 830.33037 280.9
[M]+ 809.35515 291.7
[M]- 809.35625 291.7
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.