CID 135421424

Abi-0043

Structural Information

Molecular Formula
C46H56N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)C)O3)/C
InChI
InChI=1S/C46H56N4O12/c1-21-11-10-12-22(2)45(58)48-36-41(56)32-31(35-43(36)61-30-20-27(19-28(51)34(30)47-35)50-16-14-49(8)15-17-50)33-42(26(6)40(32)55)62-46(7,44(33)57)60-18-13-29(59-9)23(3)38(53)25(5)39(54)24(4)37(21)52/h10-13,18-21,23-25,29,37-39,52-55,57H,14-17H2,1-9H3,(H,48,58)/b11-10+,18-13+,22-12-/t21-,23+,24+,25-,29-,37-,38+,39+,46-/m0/s1
InChIKey
XTWSBXHGYIWJJV-PMXQCPMZSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(4-methylpiperazin-1-yl)-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

856.38947 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.39675 268.3
[M+Na]+ 879.37869 277.0
[M-H]- 855.38219 262.7
[M+NH4]+ 874.42329 269.7
[M+K]+ 895.35263 259.2
[M+H-H2O]+ 839.38673 252.5
[M+HCOO]- 901.38767 270.9
[M+CH3COO]- 915.40332 274.0
[M+Na-2H]- 877.36414 276.5
[M]+ 856.38892 287.2
[M]- 856.39002 287.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe