CID 141684196

Schembl22428986

Structural Information

Molecular Formula
C41H56O3
SMILES
CC1=C[C@H](CC([C@H]1/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)O
InChI
InChI=1S/C41H56O3/c1-29(18-14-20-31(3)22-24-36-33(5)26-35(42)27-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)39(43)38(44-11)28-41(37,9)10/h12-26,35-36,38,42H,27-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t35-,36+,38+/m1/s1
InChIKey
XMJZUQVGBMNPFZ-KGYDGMHDSA-N
Compound name
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

596.423 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.43028 241.4
[M+Na]+ 619.41222 242.8
[M-H]- 595.41572 243.4
[M+NH4]+ 614.45682 248.6
[M+K]+ 635.38616 232.7
[M+H-H2O]+ 579.42026 235.9
[M+HCOO]- 641.42120 248.2
[M+CH3COO]- 655.43685 264.7
[M+Na-2H]- 617.39767 227.0
[M]+ 596.42245 240.5
[M]- 596.42355 240.5
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

patents stripe