CID 134815854

Garcinuntin c

Structural Information

Molecular Formula
C38H48O4
SMILES
CC1=CC(CC[C@@H]1C[C@]23C[C@@H](C([C@](C2=O)(C(=O)C4=C3OC(C=C4)(C)C)C(=O)C5=CC=CC=C5)(C)C)CC=C(C)C)(C)C
InChI
InChI=1S/C38H48O4/c1-24(2)15-16-28-23-37(22-27-17-19-34(4,5)21-25(27)3)32-29(18-20-35(6,7)42-32)31(40)38(33(37)41,36(28,8)9)30(39)26-13-11-10-12-14-26/h10-15,18,20-21,27-28H,16-17,19,22-23H2,1-9H3/t27-,28+,37-,38+/m1/s1
InChIKey
VUMSKFXMHXBVEF-UTFALEKPSA-N
Compound name
(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3553 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.36258 232.0
[M+Na]+ 591.34452 238.2
[M-H]- 567.34802 240.1
[M+NH4]+ 586.38912 246.7
[M+K]+ 607.31846 234.3
[M+H-H2O]+ 551.35256 220.6
[M+HCOO]- 613.35350 236.2
[M+CH3COO]- 627.36915 261.6
[M+Na-2H]- 589.32997 229.8
[M]+ 568.35475 233.1
[M]- 568.35585 233.1
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.