CID 6476679

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

Structural Information

Molecular Formula
C49H59N3O13
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(=NOCC6=CC=CC=C6)CC5)/C
InChI
InChI=1S/C49H59N3O13/c1-25-14-13-15-26(2)48(60)50-38-39(52-21-18-33(19-22-52)51-63-24-32-16-11-10-12-17-32)44(58)35-36(43(38)57)42(56)30(6)46-37(35)47(59)49(8,65-46)62-23-20-34(61-9)27(3)45(64-31(7)53)29(5)41(55)28(4)40(25)54/h10-17,20,23,25,27-29,34,40-41,45,54-56H,18-19,21-22,24H2,1-9H3,(H,50,60)/b14-13+,23-20+,26-15-/t25-,27+,28+,29+,34-,40-,41+,45+,49-/m0/s1
InChIKey
PWKGBJYVXHWCSP-XOHPAYGCSA-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-6,23,27,29-tetraoxo-26-(4-phenylmethoxyiminopiperidin-1-yl)-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

897.4048 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.41208 292.3
[M+Na]+ 920.39402 298.2
[M-H]- 896.39752 288.0
[M+NH4]+ 915.43862 292.8
[M+K]+ 936.36796 283.1
[M+H-H2O]+ 880.40206 276.3
[M+HCOO]- 942.40300 293.5
[M+CH3COO]- 956.41865 295.6
[M+Na-2H]- 918.37947 295.0
[M]+ 897.40425 305.6
[M]- 897.40535 305.6
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.