CID 3085886

72928-12-2

Structural Information

Molecular Formula
C28H36N2O
SMILES
CC1=CN(C2=CC=CC=C12)C(C[C@@H](C)CCCC(C)(C)O)N3C=C(C4=CC=CC=C43)C
InChI
InChI=1S/C28H36N2O/c1-20(11-10-16-28(4,5)31)17-27(29-18-21(2)23-12-6-8-14-25(23)29)30-19-22(3)24-13-7-9-15-26(24)30/h6-9,12-15,18-20,27,31H,10-11,16-17H2,1-5H3/t20-/m0/s1
InChIKey
KOIXQZAWSPOQNS-FQEVSTJZSA-N
Compound name
(6S)-2,6-dimethyl-8,8-bis(3-methylindol-1-yl)octan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.28278 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.29006 211.3
[M+Na]+ 439.27200 218.6
[M-H]- 415.27550 216.6
[M+NH4]+ 434.31660 224.4
[M+K]+ 455.24594 211.7
[M+H-H2O]+ 399.28004 202.9
[M+HCOO]- 461.28098 227.0
[M+CH3COO]- 475.29663 229.5
[M+Na-2H]- 437.25745 209.1
[M]+ 416.28223 217.4
[M]- 416.28333 217.4
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.