CID 463527

173106-27-9

Structural Information

Molecular Formula
C39H65NO6
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4[C@]3(CC[C@@]5([C@@H]4[C@@H](CC5)C(=O)O)C(=O)NCCCCCCCCCCC(=O)O)C)C)(C)C)O
InChI
InChI=1S/C39H65NO6/c1-35(2)28-18-21-38(5)29(36(28,3)20-19-30(35)41)16-15-27-32-26(33(44)45)17-22-39(32,24-23-37(27,38)4)34(46)40-25-13-11-9-7-6-8-10-12-14-31(42)43/h26-30,32,41H,6-25H2,1-5H3,(H,40,46)(H,42,43)(H,44,45)/t26-,27?,28+,29-,30+,32-,36+,37-,38-,39+/m1/s1
InChIKey
PZCVVCQRVOZVAJ-SHBZPGRUSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-3a-(10-carboxydecylcarbamoyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.4812 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.48848 255.6
[M+Na]+ 666.47042 253.2
[M-H]- 642.47392 251.7
[M+NH4]+ 661.51502 268.5
[M+K]+ 682.44436 247.5
[M+H-H2O]+ 626.47846 249.9
[M+HCOO]- 688.47940 248.5
[M+CH3COO]- 702.49505 269.5
[M+Na-2H]- 664.45587 249.0
[M]+ 643.48065 250.3
[M]- 643.48175 250.3
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.