CID 162923206

(1r,2r)-3,3,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H56O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)28-37(41)38(42)40(36,9)10/h11-14,16-21,23-26,37-38,41-42H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-,38+/m1/s1
InChIKey
RSCRFTMXJDBKHT-RTSSTFQJSA-N
Compound name
(1R,2R)-3,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 239.8
[M+Na]+ 591.41726 240.1
[M-H]- 567.42076 240.3
[M+NH4]+ 586.46186 247.4
[M+K]+ 607.39120 229.2
[M+H-H2O]+ 551.42530 234.4
[M+HCOO]- 613.42624 245.0
[M+CH3COO]- 627.44189 257.0
[M+Na-2H]- 589.40271 225.3
[M]+ 568.42749 235.5
[M]- 568.42859 235.5
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

No patent data available for this compound.