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]+ 823.41243 255.1
[M+Na]+ 845.39437 263.9
[M-H]- 821.39787 253.1
[M+NH4]+ 840.43897 257.3
[M+K]+ 861.36831 252.6
[M+H-H2O]+ 805.40241 239.1
[M+HCOO]- 867.40335 258.7
[M+CH3COO]- 881.41900 261.4
[M+Na-2H]- 843.37982 266.1
[M]+ 822.40460 268.9
[M]- 822.40570 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.