CID 73946272

(1s,3r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Structural Information

Molecular Formula
C30H52
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CCCC5(C)C)C)C
InChI
InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24?,25+,27-,28+,29-,30+/m1/s1
InChIKey
BSLYZLYLUUIFGZ-AGMWJVERSA-N
Compound name
(1S,3R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.4069 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.414176 205.9
[M+Na]+ 435.396118 209.1
[M-H]- 411.399624 210.7
[M+NH4]+ 430.440723 225.2
[M+K]+ 451.370058 205.7
[M+H-H2O]+ 395.404160 199.3
[M+HCOO]- 457.405101 207.7
[M+CH3COO]- 471.420751 211.6
[M+Na-2H]- 433.381566 202.0
[M]+ 412.40635142 203.8
[M]- 412.40744858 203.8
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.