CID 18625

A'-neo-30-norgammacerane

Structural Information

Molecular Formula
C29H50
SMILES
CCC1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3
InChIKey
XKJROQIFLGXWEY-UHFFFAOYSA-N
Compound name
3-ethyl-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

398.39127 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.39855 204.9
[M+Na]+ 421.38049 209.2
[M-H]- 397.38399 208.3
[M+NH4]+ 416.42509 230.8
[M+K]+ 437.35443 200.8
[M+H-H2O]+ 381.38853 194.6
[M+HCOO]- 443.38947 206.9
[M+CH3COO]- 457.40512 210.9
[M+Na-2H]- 419.36594 201.4
[M]+ 398.39072 195.6
[M]- 398.39182 195.6
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.