CID 21764964

Capsanthone

Structural Information

Molecular Formula
C40H54O3
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)/C)/C
InChI
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
InChIKey
RSVFJNWBMXVMGE-LXQXRHSASA-N
Compound name
(3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

582.4073 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 237.0
[M+Na]+ 605.39652 238.0
[M-H]- 581.40002 239.0
[M+NH4]+ 600.44112 248.0
[M+K]+ 621.37046 228.0
[M+H-H2O]+ 565.40456 234.1
[M+HCOO]- 627.40550 244.2
[M+CH3COO]- 641.42115 258.2
[M+Na-2H]- 603.38197 223.0
[M]+ 582.40675 234.9
[M]- 582.40785 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