CID 467405

Schembl3786272

Structural Information

Molecular Formula
C35H58O4
SMILES
CC(C)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)C(C)C)C
InChI
InChI=1S/C35H58O4/c1-21(2)20-28(36)39-27-14-15-32(7)25(31(27,5)6)13-16-34(9)26(32)11-10-24-29-23(22(3)4)12-17-35(29,30(37)38)19-18-33(24,34)8/h21-27,29H,10-20H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,29+,32-,33+,34+,35-/m0/s1
InChIKey
AFPZWQMZLUCPPD-SPODLQDHSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-methylbutanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

542.43353 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.44081 234.7
[M+Na]+ 565.42275 235.5
[M-H]- 541.42625 234.9
[M+NH4]+ 560.46735 253.7
[M+K]+ 581.39669 230.4
[M+H-H2O]+ 525.43079 228.4
[M+HCOO]- 587.43173 229.6
[M+CH3COO]- 601.44738 254.5
[M+Na-2H]- 563.40820 226.7
[M]+ 542.43298 228.7
[M]- 542.43408 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe