CID 45479280

Menaquinol-12

Structural Information

Molecular Formula
C71H106O2
SMILES
CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O
InChI
InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+
InChIKey
FWFJGQGPMZXTLM-WPPIEQSHSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl]-3-methylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

990.8193 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.82658 296.9
[M+Na]+ 1013.8085 310.7
[M-H]- 989.81202 294.0
[M+NH4]+ 1008.8531 312.9
[M+K]+ 1029.7825 321.5
[M+H-H2O]+ 973.81656 301.0
[M+HCOO]- 1035.8175 283.7
[M+CH3COO]- 1049.8332 338.0
[M+Na-2H]- 1011.7940 284.1
[M]+ 990.81875 296.6
[M]- 990.81985 296.6
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