CID 6476634

[(dimorpholinoamino)-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C45H62N4O14
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(N5CCOCC5)N6CCOCC6)O)O)/C
InChI
InChI=1S/C45H62N4O14/c1-23-11-10-12-24(2)44(57)46-34-35(49(47-14-19-59-20-15-47)48-16-21-60-22-17-48)40(55)31-32(39(34)54)38(53)28(6)42-33(31)43(56)45(8,63-42)61-18-13-30(58-9)25(3)41(62-29(7)50)27(5)37(52)26(4)36(23)51/h10-13,18,23,25-27,30,36-37,41,51-55H,14-17,19-22H2,1-9H3,(H,46,57)/b11-10+,18-13+,24-12-/t23-,25+,26+,27+,30-,36-,37+,41+,45-/m0/s1
InChIKey
PVYXBSDWPDDZLV-XAIYOTJLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(dimorpholin-4-ylamino)-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

882.4263 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.43358 265.8
[M+Na]+ 905.41552 269.6
[M-H]- 881.41902 259.5
[M+NH4]+ 900.46012 265.7
[M+K]+ 921.38946 258.2
[M+H-H2O]+ 865.42356 253.6
[M+HCOO]- 927.42450 267.0
[M+CH3COO]- 941.44015 269.7
[M+Na-2H]- 903.40097 271.1
[M]+ 882.42575 278.0
[M]- 882.42685 278.0
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.