CID 16061286

3,1'-(oh)2-gamma-carotene

Structural Information

Molecular Formula
C40H58O2
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)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C
InChI
InChI=1S/C40H58O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-15,17-24,26-27,37,41-42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1
InChIKey
WDDWAHBJFHEOHV-PNZNGZNDSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.44366 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.45094 231.1
[M+Na]+ 593.43288 242.9
[M-H]- 569.43638 229.0
[M+NH4]+ 588.47748 237.5
[M+K]+ 609.40682 243.5
[M+H-H2O]+ 553.44092 240.3
[M+HCOO]- 615.44186 238.9
[M+CH3COO]- 629.45751 256.1
[M+Na-2H]- 591.41833 230.9
[M]+ 570.44311 229.3
[M]- 570.44421 229.3
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.