CID 6476632

[[bis(cyclopropylamino)amino]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H58N4O12
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)C(=C2N(NC5CC5)NC6CC6)O)O)/C
InChI
InChI=1S/C43H58N4O12/c1-19-11-10-12-20(2)42(55)44-32-33(47(45-26-13-14-26)46-27-15-16-27)38(53)29-30(37(32)52)36(51)24(6)40-31(29)41(54)43(8,59-40)57-18-17-28(56-9)21(3)39(58-25(7)48)23(5)35(50)22(4)34(19)49/h10-12,17-19,21-23,26-28,34-35,39,45-46,49-53H,13-16H2,1-9H3,(H,44,55)/b11-10+,18-17+,20-12-/t19-,21+,22+,23+,28-,34-,35+,39+,43-/m0/s1
InChIKey
XEKQQSDBIXWFSY-AAEYTKJNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[bis(cyclopropylamino)amino]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.40515 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.412426 255.1
[M+Na]+ 845.394368 263.9
[M-H]- 821.397874 253.1
[M+NH4]+ 840.438973 257.3
[M+K]+ 861.368308 252.6
[M+H-H2O]+ 805.402410 239.1
[M+HCOO]- 867.403351 258.7
[M+CH3COO]- 881.419001 261.4
[M+Na-2H]- 843.379816 266.1
[M]+ 822.40460142 268.9
[M]- 822.40569858 268.9
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.