CID 6476682

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

Structural Information

Molecular Formula
C43H55N5O12S
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(=S)N)CC5)/C
InChI
InChI=1S/C43H55N5O12S/c1-19-11-10-12-20(2)41(56)45-31-32(48-16-13-26(14-17-48)46-47-42(44)61)37(54)28-29(36(31)53)35(52)24(6)39-30(28)40(55)43(8,60-39)58-18-15-27(57-9)21(3)38(59-25(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)(H3,44,47,61)/b11-10+,18-15+,20-12-/t19-,21+,22+,23+,27-,33-,34+,38+,43-/m0/s1
InChIKey
SIGUAXCRUKJZMU-BYFPSDSMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-(carbamothioylhydrazinylidene)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

865.3568 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.36408 275.1
[M+Na]+ 888.34602 280.9
[M-H]- 864.34952 270.6
[M+NH4]+ 883.39062 276.1
[M+K]+ 904.31996 268.3
[M+H-H2O]+ 848.35406 260.7
[M+HCOO]- 910.35500 277.1
[M+CH3COO]- 924.37065 279.5
[M+Na-2H]- 886.33147 282.7
[M]+ 865.35625 292.5
[M]- 865.35735 292.5
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.