CID 10984899

(1s,2r,3s,4s)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,5r,6s)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol

Structural Information

Molecular Formula
C40H60O4
SMILES
C[C@@H]1[C@H]([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@@H]2C(C[C@@H]([C@@H]([C@H]2C)O)O)(C)C)\C)\C)/C)/C)(C)C)O)O
InChI
InChI=1S/C40H60O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,31-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,35-,36-,37+,38+/m0/s1
InChIKey
JRDOTPFGWVUYGC-GORTYUBDSA-N
Compound name
(1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,5R,6S)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.44916 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.45644 245.6
[M+Na]+ 627.43838 244.7
[M-H]- 603.44188 243.1
[M+NH4]+ 622.48298 250.7
[M+K]+ 643.41232 234.7
[M+H-H2O]+ 587.44642 242.2
[M+HCOO]- 649.44736 245.2
[M+CH3COO]- 663.46301 261.1
[M+Na-2H]- 625.42383 228.4
[M]+ 604.44861 238.8
[M]- 604.44971 238.8
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.