CID 163092319

(6s)-6-methoxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-methoxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C42H56O4
SMILES
CC1=C(C(C[C@@H](C1=O)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)OC)C)\C)\C)/C)/C
InChI
InChI=1S/C42H56O4/c1-29(19-15-21-31(3)23-25-35-33(5)39(43)37(45-11)27-41(35,7)8)17-13-14-18-30(2)20-16-22-32(4)24-26-36-34(6)40(44)38(46-12)28-42(36,9)10/h13-26,37-38H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t37-,38-/m0/s1
InChIKey
OTLMCZQDWUQGSB-SZCOWOAWSA-N
Compound name
(6S)-6-methoxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.41785 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.42513 242.3
[M+Na]+ 647.40707 244.6
[M-H]- 623.41057 245.8
[M+NH4]+ 642.45167 257.6
[M+K]+ 663.38101 235.5
[M+H-H2O]+ 607.41511 236.8
[M+HCOO]- 669.41605 264.4
[M+CH3COO]- 683.43170 272.4
[M+Na-2H]- 645.39252 228.2
[M]+ 624.41730 244.9
[M]- 624.41840 244.9
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.