CID 5279215

Npb-11

Structural Information

Molecular Formula
C32H50O8
SMILES
CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OCOC)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C32H50O8/c1-7-8-9-10-11-12-13-14-25(34)40-32-26(29(32,4)5)23-16-22(18-33)17-30(36)24(15-20(2)27(30)35)31(23,37)21(3)28(32)39-19-38-6/h15-16,21,23-24,26,28,33,36-37H,7-14,17-19H2,1-6H3/t21-,23+,24-,26-,28-,30-,31-,32-/m1/s1
InChIKey
CKYIOSKIUGWMBM-VPQLAEANSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-14-(methoxymethoxy)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.3506 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 225.1
[M+Na]+ 585.33982 230.2
[M-H]- 561.34332 227.2
[M+NH4]+ 580.38442 235.2
[M+K]+ 601.31376 228.8
[M+H-H2O]+ 545.34786 224.0
[M+HCOO]- 607.34880 229.4
[M+CH3COO]- 621.36445 250.1
[M+Na-2H]- 583.32527 223.7
[M]+ 562.35005 234.8
[M]- 562.35115 234.8
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.