CID 45479495

Demethylmenaquinol-6

Structural Information

Molecular Formula
C40H56O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+
InChIKey
UFAXPZAZHZPELJ-ROTSUDQPSA-N
Compound name
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

568.42804 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 255.5
[M+Na]+ 591.41726 253.0
[M-H]- 567.42076 253.0
[M+NH4]+ 586.46186 259.0
[M+K]+ 607.39120 242.6
[M+H-H2O]+ 551.42530 246.7
[M+HCOO]- 613.42624 261.7
[M+CH3COO]- 627.44189 259.5
[M+Na-2H]- 589.40271 240.6
[M]+ 568.42749 256.7
[M]- 568.42859 256.7
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

patents stripe