CID 6476680

[trihydroxy-methoxy-heptamethyl-[4-(4-methylpiperazin-1-yl)imino-1-piperidyl]-tetraoxo-[?]yl] acetate

Structural Information

Molecular Formula
C47H63N5O12
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)N5CCC(=NN6CCN(CC6)C)CC5)/C
InChI
InChI=1S/C47H63N5O12/c1-24-12-11-13-25(2)46(60)48-36-37(51-17-14-31(15-18-51)49-52-21-19-50(9)20-22-52)42(58)33-34(41(36)57)40(56)29(6)44-35(33)45(59)47(8,64-44)62-23-16-32(61-10)26(3)43(63-30(7)53)28(5)39(55)27(4)38(24)54/h11-13,16,23-24,26-28,32,38-39,43,54-56H,14-15,17-22H2,1-10H3,(H,48,60)/b12-11+,23-16+,25-13-/t24-,26+,27+,28+,32-,38-,39+,43+,47-/m0/s1
InChIKey
LSLIEWUVLMMGJK-KOIYCKQASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[4-(4-methylpiperazin-1-yl)iminopiperidin-1-yl]-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

0
References

0
Patents

889.4473 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.45458 293.5
[M+Na]+ 912.43652 297.9
[M-H]- 888.44002 285.6
[M+NH4]+ 907.48112 292.4
[M+K]+ 928.41046 282.1
[M+H-H2O]+ 872.44456 277.2
[M+HCOO]- 934.44550 293.1
[M+CH3COO]- 948.46115 295.2
[M+Na-2H]- 910.42197 292.4
[M]+ 889.44675 302.6
[M]- 889.44785 302.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.