CID 12115568

Actinioerythrol

Structural Information

Molecular Formula
C38H48O4
SMILES
CC1=C(C([C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](C2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C38H48O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24,35-36,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-/m1/s1
InChIKey
MKGRMAIAGDEUTL-HCRLDIIISA-N
Compound name
(5S)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

568.3553 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.36258 233.3
[M+Na]+ 591.34452 237.8
[M-H]- 567.34802 236.2
[M+NH4]+ 586.38912 245.0
[M+K]+ 607.31846 227.0
[M+H-H2O]+ 551.35256 231.5
[M+HCOO]- 613.35350 244.3
[M+CH3COO]- 627.36915 255.0
[M+Na-2H]- 589.32997 218.0
[M]+ 568.35475 234.9
[M]- 568.35585 234.9
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