CID 24779635

Vd 2716

Structural Information

Molecular Formula
C30H42O3S
SMILES
C[C@H](CSC1=CC=CC(=C1)C(C)(C)O)C2=CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C[C@@H](C4)O)O)C
InChI
InChI=1S/C30H42O3S/c1-20(19-34-26-9-5-8-23(17-26)29(2,3)33)27-12-13-28-22(7-6-14-30(27,28)4)11-10-21-15-24(31)18-25(32)16-21/h5,8-12,17,20,24-25,28,31-33H,6-7,13-16,18-19H2,1-4H3/b22-11+/t20-,24-,25-,28+,30-/m1/s1
InChIKey
GLUHCPQTSGFVHZ-PQALSDTISA-N
Compound name
(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(2S)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.28546 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.29274 221.0
[M+Na]+ 505.27468 221.6
[M-H]- 481.27818 224.7
[M+NH4]+ 500.31928 231.6
[M+K]+ 521.24862 214.0
[M+H-H2O]+ 465.28272 214.9
[M+HCOO]- 527.28366 222.1
[M+CH3COO]- 541.29931 231.8
[M+Na-2H]- 503.26013 213.7
[M]+ 482.28491 215.4
[M]- 482.28601 215.4
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

No patent data available for this compound.