CID 6476501

[[(e)-azepan-1-ylmethyleneamino]-trihydroxy-methoxy-heptamethyl-tetraoxo-[?]yl] acetate

Structural Information

Molecular Formula
C44H57N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)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=CN5CCCCCC5)/C
InChI
InChI=1S/C44H57N3O12/c1-22-15-14-16-23(2)43(55)46-34-33(45-21-47-18-12-10-11-13-19-47)38(52)30-31(39(34)53)37(51)27(6)41-32(30)42(54)44(8,59-41)57-20-17-29(56-9)24(3)40(58-28(7)48)26(5)36(50)25(4)35(22)49/h14-17,20-22,24-26,29,35-36,40,49-51H,10-13,18-19H2,1-9H3,(H,46,55)/b15-14+,20-17+,23-16-,45-21?/t22-,24+,25+,26+,29-,35-,36+,40+,44-/m0/s1
InChIKey
DKCKCXWGBHYTEO-GSRCPKPTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(azepan-1-ylmethylideneamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

819.3942 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.40148 275.9
[M+Na]+ 842.38342 275.7
[M-H]- 818.38692 268.1
[M+NH4]+ 837.42802 272.9
[M+K]+ 858.35736 255.6
[M+H-H2O]+ 802.39146 257.4
[M+HCOO]- 864.39240 274.1
[M+CH3COO]- 878.40805 276.6
[M+Na-2H]- 840.36887 275.7
[M]+ 819.39365 282.2
[M]- 819.39475 282.2
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.