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]+ 821.43312 269.9
[M+Na]+ 843.41506 277.8
[M-H]- 819.41856 264.3
[M+NH4]+ 838.45966 270.7
[M+K]+ 859.38900 262.8
[M+H-H2O]+ 803.42310 250.5
[M+HCOO]- 865.42404 271.7
[M+CH3COO]- 879.43969 274.8
[M+Na-2H]- 841.40051 273.3
[M]+ 820.42529 283.2
[M]- 820.42639 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.