CID 496923

Chembl334566

Structural Information

Molecular Formula
C48H82N2O5
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)CCCCCCCCCCNC(=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/C48H82N2O5/c1-32(2)31-36(42(53)55-10)50-40(52)19-17-15-13-11-12-14-16-18-30-49-43(54)48-27-22-34(33(3)4)41(48)35-20-21-38-45(7)25-24-39(51)44(5,6)37(45)23-26-47(38,9)46(35,8)28-29-48/h32,34-39,41,51H,3,11-31H2,1-2,4-10H3,(H,49,54)(H,50,52)/t34-,35+,36-,37-,38+,39-,41+,45-,46+,47+,48-/m0/s1
InChIKey
NJDFOIHFZGLPLQ-GLGLHQIZSA-N
Compound name
methyl (2S)-2-[11-[[(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]undecanoylamino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

766.6224 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.62968 281.0
[M+Na]+ 789.61162 274.2
[M-H]- 765.61512 277.0
[M+NH4]+ 784.65622 289.6
[M+K]+ 805.58556 270.1
[M+H-H2O]+ 749.61966 275.8
[M+HCOO]- 811.62060 271.9
[M+CH3COO]- 825.63625 300.1
[M+Na-2H]- 787.59707 269.4
[M]+ 766.62185 276.8
[M]- 766.62295 276.8
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.