CID 10747690

(6s)-6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(4s)-2,6,6-trimethyl-3-oxo-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Structural Information

Molecular Formula
C46H62O9
SMILES
CC1=C(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)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)/C)/C
InChI
InChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38+,41+,42-,43+,44+/m0/s1
InChIKey
RPOTZDWYDMWJPW-OGMIEYOFSA-N
Compound name
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.4394 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.44668 273.7
[M+Na]+ 781.42862 272.3
[M-H]- 757.43212 260.2
[M+NH4]+ 776.47322 261.6
[M+K]+ 797.40256 266.5
[M+H-H2O]+ 741.43666 268.8
[M+HCOO]- 803.43760 274.8
[M+CH3COO]- 817.45325 290.7
[M+Na-2H]- 779.41407 256.0
[M]+ 758.43885 251.0
[M]- 758.43995 251.0
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

No patent data available for this compound.