CID 496917

Chembl279562

Structural Information

Molecular Formula
C36H59NO4
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C
InChI
InChI=1S/C36H59NO4/c1-21(2)20-25(30(39)40)37-31(41)36-17-12-23(22(3)4)29(36)24-10-11-27-33(7)15-14-28(38)32(5,6)26(33)13-16-35(27,9)34(24,8)18-19-36/h21,23-29,38H,3,10-20H2,1-2,4-9H3,(H,37,41)(H,39,40)/t23-,24+,25-,26-,27+,28-,29+,33-,34+,35+,36-/m0/s1
InChIKey
PFQFFOPHRTVOJO-HHPXORCVSA-N
Compound name
(2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

569.4444 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.45168 237.8
[M+Na]+ 592.43362 237.2
[M-H]- 568.43712 236.2
[M+NH4]+ 587.47822 254.6
[M+K]+ 608.40756 232.1
[M+H-H2O]+ 552.44166 233.2
[M+HCOO]- 614.44260 231.2
[M+CH3COO]- 628.45825 260.9
[M+Na-2H]- 590.41907 229.6
[M]+ 569.44385 229.2
[M]- 569.44495 229.2
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

No patent data available for this compound.