CID 6476683

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

Structural Information

Molecular Formula
C43H55N5O13
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(=NNC(=O)N)CC5)/C
InChI
InChI=1S/C43H55N5O13/c1-19-11-10-12-20(2)41(56)45-31-32(48-16-13-26(14-17-48)46-47-42(44)57)37(54)28-29(36(31)53)35(52)24(6)39-30(28)40(55)43(8,61-39)59-18-15-27(58-9)21(3)38(60-25(7)49)23(5)34(51)22(4)33(19)50/h10-12,15,18-19,21-23,27,33-34,38,50-52H,13-14,16-17H2,1-9H3,(H,45,56)(H3,44,47,57)/b11-10+,18-15+,20-12-/t19-,21+,22+,23+,27-,33-,34+,38+,43-/m0/s1
InChIKey
XCJLKFVXCXRWES-BYFPSDSMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-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

0
References

0
Patents

849.37964 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.38692 280.5
[M+Na]+ 872.36886 284.5
[M-H]- 848.37236 275.2
[M+NH4]+ 867.41346 280.4
[M+K]+ 888.34280 272.5
[M+H-H2O]+ 832.37690 265.0
[M+HCOO]- 894.37784 281.3
[M+CH3COO]- 908.39349 283.7
[M+Na-2H]- 870.35431 286.8
[M]+ 849.37909 293.4
[M]- 849.38019 293.4
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.