CID 49346

A'-neo-30-norgammacerane, 22-butyl-, (17alpha,22r)-

Structural Information

Molecular Formula
C33H58
SMILES
CCCCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C33H58/c1-9-10-12-23(2)24-15-20-30(5)25(24)16-21-32(7)27(30)13-14-28-31(6)19-11-18-29(3,4)26(31)17-22-33(28,32)8/h23-28H,9-22H2,1-8H3
InChIKey
KTWXNNDHFXEEFL-UHFFFAOYSA-N
Compound name
3-hexan-2-yl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.45386 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.46114 220.6
[M+Na]+ 477.44308 222.7
[M-H]- 453.44658 222.9
[M+NH4]+ 472.48768 244.1
[M+K]+ 493.41702 214.3
[M+H-H2O]+ 437.45112 210.3
[M+HCOO]- 499.45206 220.1
[M+CH3COO]- 513.46771 224.7
[M+Na-2H]- 475.42853 214.2
[M]+ 454.45331 211.8
[M]- 454.45441 211.8
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.