CID 10577938

Diacetyl benzoyl lathyrol

Structural Information

Molecular Formula
C31H38O7
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1
InChIKey
JPYYWXPAHJBKJX-VWSFRBHVSA-N
Compound name
[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

25
Patents

522.2618 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.26908 213.9
[M+Na]+ 545.25102 220.9
[M-H]- 521.25452 219.8
[M+NH4]+ 540.29562 220.7
[M+K]+ 561.22496 219.0
[M+H-H2O]+ 505.25906 214.3
[M+HCOO]- 567.26000 224.0
[M+CH3COO]- 581.27565 245.2
[M+Na-2H]- 543.23647 207.8
[M]+ 522.26125 219.6
[M]- 522.26235 219.6
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.