CID 137630928

Xjf8ymc8pw

Structural Information

Molecular Formula
C44H60N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)CO)O)C)O)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)/C
InChI
InChI=1S/C44H60N4O11/c1-21(2)19-48-16-14-44(15-17-48)46-32-29-30-38(53)26(7)40-31(29)41(55)43(8,59-40)58-18-13-28(57-9)24(5)36(51)25(6)37(52)27(20-49)35(50)22(3)11-10-12-23(4)42(56)45-34(39(30)54)33(32)47-44/h10-13,18,21-22,24-25,27-28,35-37,49-54H,14-17,19-20H2,1-9H3,(H,45,56)/b11-10+,18-13+,23-12-/t22-,24+,25-,27+,28-,35-,36+,37-,43-/m0/s1
InChIKey
NYKPDYBURBVURM-RIUHITKLSA-N
Compound name
(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-16-(hydroxymethyl)-11-methoxy-3,7,12,14,18,22-hexamethyl-1'-(2-methylpropyl)spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.42584 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.433116 269.9
[M+Na]+ 843.415058 277.8
[M-H]- 819.418564 264.3
[M+NH4]+ 838.459663 270.7
[M+K]+ 859.388998 262.8
[M+H-H2O]+ 803.423100 250.5
[M+HCOO]- 865.424041 271.7
[M+CH3COO]- 879.439691 274.8
[M+Na-2H]- 841.400506 273.3
[M]+ 820.42529142 283.2
[M]- 820.42638858 283.2
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.