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

2
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

literature stripe

Patent stripe

patents stripe