CID 16061250

3-hydroxy-beta-zeacarotene/ 3-oh-beta-zeacarotene

Structural Information

Molecular Formula
C40H58O
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C
InChI
InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
InChIKey
NDQJOTBVTPZBKX-KVAFJYRMSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.4488 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.45608 243.5
[M+Na]+ 577.43802 241.7
[M-H]- 553.44152 231.0
[M+NH4]+ 572.48262 242.5
[M+K]+ 593.41196 230.2
[M+H-H2O]+ 537.44606 237.6
[M+HCOO]- 599.44700 240.5
[M+CH3COO]- 613.46265 257.0
[M+Na-2H]- 575.42347 226.8
[M]+ 554.44825 232.5
[M]- 554.44935 232.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.