CID 154699533

[(7s,9z,11s,12s,13s,14s,15r,16s,17r,18s,19e,21z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[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]-13-yl] acetate

Structural Information

Molecular Formula
C47H63N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)CC2=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)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)/C
InChI
InChI=1S/C47H63N3O11/c1-23(2)22-50-18-16-47(17-19-50)48-37-31-21-32(52)24(3)13-12-14-25(4)39(53)27(6)40(54)28(7)43(60-30(9)51)26(5)33(58-11)15-20-59-46(10)45(57)36-34(38(37)49-47)35(42(31)56)41(55)29(8)44(36)61-46/h12-15,20,23,25-28,33,39-40,43,53-56H,16-19,21-22H2,1-11H3/b14-12+,20-15-,24-13-/t25-,26-,27-,28-,33-,39+,40+,43+,46-/m0/s1
InChIKey
GMNBRWFTOWGTLT-IIZAPRFLSA-N
Compound name
[(7S,9Z,11S,12S,13S,14S,15R,16S,17R,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[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]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

845.4463 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.453576 278.1
[M+Na]+ 868.435518 286.4
[M-H]- 844.439024 275.6
[M+NH4]+ 863.480123 279.8
[M+K]+ 884.409458 270.0
[M+H-H2O]+ 828.443560 258.7
[M+HCOO]- 890.444501 280.7
[M+CH3COO]- 904.460151 283.6
[M+Na-2H]- 866.420966 284.7
[M]+ 845.44575142 294.8
[M]- 845.44684858 294.8
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

No patent data available for this compound.