CID 72714533

Stellerarin

Structural Information

Molecular Formula
C37H50O8
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]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKey
KDQHHGQIEDEXPF-DQPUDTEZSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-decanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

622.3506 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.35788 240.4
[M+Na]+ 645.33982 244.7
[M-H]- 621.34332 245.1
[M+NH4]+ 640.38442 247.7
[M+K]+ 661.31376 243.7
[M+H-H2O]+ 605.34786 237.8
[M+HCOO]- 667.34880 244.0
[M+CH3COO]- 681.36445 259.1
[M+Na-2H]- 643.32527 237.2
[M]+ 622.35005 248.0
[M]- 622.35115 248.0
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