CID 121232998

28-nor-17alpha(h)-hopane

Structural Information

Molecular Formula
C29H50
SMILES
CC(C)[C@H]1CC[C@H]2[C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
InChI
InChI=1S/C29H50/c1-19(2)20-9-10-22-21(20)13-17-28(6)23(22)11-12-25-27(5)16-8-15-26(3,4)24(27)14-18-29(25,28)7/h19-25H,8-18H2,1-7H3/t20-,21-,22+,23-,24+,25-,27+,28-,29-/m1/s1
InChIKey
ZHQTTWZEASKUEZ-MBCSPDRESA-N
Compound name
(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.39127 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.39855 207.0
[M+Na]+ 421.38049 209.6
[M-H]- 397.38399 210.0
[M+NH4]+ 416.42509 231.1
[M+K]+ 437.35443 201.7
[M+H-H2O]+ 381.38853 197.5
[M+HCOO]- 443.38947 207.9
[M+CH3COO]- 457.40512 212.4
[M+Na-2H]- 419.36594 201.4
[M]+ 398.39072 196.5
[M]- 398.39182 196.5
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.