CID 6476633

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

Structural Information

Molecular Formula
C49H70N4O12
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(NC5CCCCC5)NC6CCCCC6)O)O)/C
InChI
InChI=1S/C49H70N4O12/c1-25-17-16-18-26(2)48(61)50-38-39(53(51-32-19-12-10-13-20-32)52-33-21-14-11-15-22-33)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(8,65-46)63-24-23-34(62-9)27(3)45(64-31(7)54)29(5)41(56)28(4)40(25)55/h16-18,23-25,27-29,32-34,40-41,45,51-52,55-59H,10-15,19-22H2,1-9H3,(H,50,61)/b17-16+,24-23+,26-18-/t25-,27+,28+,29+,34-,40-,41+,45+,49-/m0/s1
InChIKey
PAZRYXBJQFGZOT-RMZPYCOTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[bis(cyclohexylamino)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

906.499 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.50628 295.0
[M+Na]+ 929.48822 299.8
[M-H]- 905.49172 290.7
[M+NH4]+ 924.53282 295.6
[M+K]+ 945.46216 289.6
[M+H-H2O]+ 889.49626 278.4
[M+HCOO]- 951.49720 296.2
[M+CH3COO]- 965.51285 298.2
[M+Na-2H]- 927.47367 303.9
[M]+ 906.49845 310.2
[M]- 906.49955 310.2
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.