CID 16061222

Mytiloxanthinone

Structural Information

Molecular Formula
C40H52O4
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(=O)[C@]2(CC(=O)CC2(C)C)C)/O)/C)/C
InChI
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40-/m1/s1
InChIKey
AEOORGIQHLESFZ-QWVKLNNPSA-N
Compound name
(3S)-3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

596.38654 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 247.3
[M+Na]+ 619.37576 252.0
[M-H]- 595.37926 247.5
[M+NH4]+ 614.42036 256.1
[M+K]+ 635.34970 238.8
[M+H-H2O]+ 579.38380 239.4
[M+HCOO]- 641.38474 248.5
[M+CH3COO]- 655.40039 257.4
[M+Na-2H]- 617.36121 232.0
[M]+ 596.38599 239.3
[M]- 596.38709 239.3
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