CID 6476635

[[bis[methyl(tetrahydrofuran-2-ylmethyl)amino]amino]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C49H70N4O14
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(N(C)CC5CCCO5)N(C)CC6CCCO6)O)O)/C
InChI
InChI=1S/C49H70N4O14/c1-25-15-12-16-26(2)48(61)50-38-39(53(51(9)23-32-17-13-20-63-32)52(10)24-33-18-14-21-64-33)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(8,67-46)65-22-19-34(62-11)27(3)45(66-31(7)54)29(5)41(56)28(4)40(25)55/h12,15-16,19,22,25,27-29,32-34,40-41,45,55-59H,13-14,17-18,20-21,23-24H2,1-11H3,(H,50,61)/b15-12+,22-19+,26-16-/t25-,27+,28+,29+,32?,33?,34-,40-,41+,45+,49-/m0/s1
InChIKey
PCVOHQZSFLNPAP-YNSIKNMBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[bis[methyl(oxolan-2-ylmethyl)amino]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

938.48883 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.49611 276.3
[M+Na]+ 961.47805 281.0
[M-H]- 937.48155 276.0
[M+NH4]+ 956.52265 278.5
[M+K]+ 977.45199 277.0
[M+H-H2O]+ 921.48609 264.3
[M+HCOO]- 983.48703 279.3
[M+CH3COO]- 997.50268 281.6
[M+Na-2H]- 959.46350 285.3
[M]+ 938.48828 294.2
[M]- 938.48938 294.2
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.