CID 6476677

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

Structural Information

Molecular Formula
C42H53N3O13
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(=NO)CC5)/C
InChI
InChI=1S/C42H53N3O13/c1-19-11-10-12-20(2)41(53)43-31-32(45-16-13-26(44-54)14-17-45)37(51)28-29(36(31)50)35(49)24(6)39-30(28)40(52)42(8,58-39)56-18-15-27(55-9)21(3)38(57-25(7)46)23(5)34(48)22(4)33(19)47/h10-12,15,18-19,21-23,27,33-34,38,47-49,54H,13-14,16-17H2,1-9H3,(H,43,53)/b11-10+,18-15+,20-12-/t19-,21+,22+,23+,27-,33-,34+,38+,42-/m0/s1
InChIKey
BZXHEAIZGIVWLU-HCJAFEMBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-26-(4-hydroxyiminopiperidin-1-yl)-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

0
References

0
Patents

807.35785 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.36513 279.5
[M+Na]+ 830.34707 284.3
[M-H]- 806.35057 274.0
[M+NH4]+ 825.39167 279.3
[M+K]+ 846.32101 270.4
[M+H-H2O]+ 790.35511 264.6
[M+HCOO]- 852.35605 280.4
[M+CH3COO]- 866.37170 282.8
[M+Na-2H]- 828.33252 281.8
[M]+ 807.35730 289.1
[M]- 807.35840 289.1
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.