CID 6476489

[(diallylamino)-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H56N2O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)O)N(CC=C)CC=C)/C
InChI
InChI=1S/C43H56N2O11/c1-12-18-45(19-13-2)30-21-29-38(50)33-32(30)34-40(27(8)37(33)49)56-43(10,41(34)51)54-20-17-31(53-11)24(5)39(55-28(9)46)26(7)36(48)25(6)35(47)22(3)15-14-16-23(4)42(52)44-29/h12-17,20-22,24-26,31,35-36,39,47-50H,1-2,18-19H2,3-11H3,(H,44,52)/b15-14+,20-17+,23-16-/t22-,24+,25+,26+,31-,35-,36+,39+,43-/m0/s1
InChIKey
SFFRNUJEJQSRHV-QJZYUTAJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[bis(prop-2-enyl)amino]-2,15,17,29-tetrahydroxy-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(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.3884 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.39568 273.0
[M+Na]+ 799.37762 278.9
[M-H]- 775.38112 270.0
[M+NH4]+ 794.42222 274.0
[M+K]+ 815.35156 265.0
[M+H-H2O]+ 759.38566 258.4
[M+HCOO]- 821.38660 275.2
[M+CH3COO]- 835.40225 277.8
[M+Na-2H]- 797.36307 278.3
[M]+ 776.38785 286.9
[M]- 776.38895 286.9
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.