CID 9547428

Toxisterol3 e1

Structural Information

Molecular Formula
C27H44O
SMILES
CC1=C(C[C@H](CC1)O)[C@@H]2C=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C27H44O/c1-17(2)7-6-8-19(4)25-11-12-26-24-16-23(21(24)13-14-27(25,26)5)22-15-20(28)10-9-18(22)3/h16-17,19-21,23,25-26,28H,6-15H2,1-5H3/t19-,20+,21-,23-,25-,26+,27-/m1/s1
InChIKey
XXELXWZVVFMNHA-CDEMVWFCSA-N
Compound name
(1S)-3-[(2R,2aR,4aR,5R,7aR)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,2a,3,4,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl]-4-methylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.3392 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.34648 204.5
[M+Na]+ 407.32842 205.4
[M-H]- 383.33192 209.2
[M+NH4]+ 402.37302 215.1
[M+K]+ 423.30236 202.3
[M+H-H2O]+ 367.33646 193.5
[M+HCOO]- 429.33740 212.2
[M+CH3COO]- 443.35305 228.3
[M+Na-2H]- 405.31387 196.6
[M]+ 384.33865 209.0
[M]- 384.33975 209.0
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.