CID 24883415

Prephytoene pyrophosphate

Structural Information

Molecular Formula
C40H68O7P2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C
InChI
InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
InChIKey
RVCNKTPCHZNAAO-UZDKSQMHSA-N
Compound name
[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

181
Patents

722.44403 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.45131 259.4
[M+Na]+ 745.43325 264.9
[M-H]- 721.43675 259.2
[M+NH4]+ 740.47785 271.0
[M+K]+ 761.40719 267.9
[M+H-H2O]+ 705.44129 244.1
[M+HCOO]- 767.44223 257.4
[M+CH3COO]- 781.45788 278.6
[M+Na-2H]- 743.41870 243.3
[M]+ 722.44348 263.4
[M]- 722.44458 263.4
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

patents stripe