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
1
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]+ 846.45358 278.1
[M+Na]+ 868.43552 286.4
[M-H]- 844.43902 275.6
[M+NH4]+ 863.48012 279.8
[M+K]+ 884.40946 270.0
[M+H-H2O]+ 828.44356 258.7
[M+HCOO]- 890.44450 280.7
[M+CH3COO]- 904.46015 283.6
[M+Na-2H]- 866.42097 284.7
[M]+ 845.44575 294.8
[M]- 845.44685 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.