PubChemLite - Diacetyl benzoyl lathyrol (C31H38O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Diacetyl benzoyl lathyrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe