CID 496924

Chembl341194

Structural Information

Molecular Formula
C39H64N2O5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCNC(=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/C39H64N2O5/c1-23(2)22-27(33(44)45)41-31(43)15-21-40-34(46)39-18-12-25(24(3)4)32(39)26-10-11-29-36(7)16-14-30(42)35(5,6)28(36)13-17-38(29,9)37(26,8)19-20-39/h23,25-30,32,42H,3,10-22H2,1-2,4-9H3,(H,40,46)(H,41,43)(H,44,45)/t25-,26+,27-,28-,29+,30-,32+,36-,37+,38+,39-/m0/s1
InChIKey
NFSVWEKFCFFWQD-LUVBRTESSA-N
Compound name
(2S)-2-[3-[[(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]propanoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

640.4815 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.48878 249.5
[M+Na]+ 663.47072 246.5
[M-H]- 639.47422 246.6
[M+NH4]+ 658.51532 262.8
[M+K]+ 679.44466 242.9
[M+H-H2O]+ 623.47876 245.9
[M+HCOO]- 685.47970 242.1
[M+CH3COO]- 699.49535 276.0
[M+Na-2H]- 661.45617 241.3
[M]+ 640.48095 241.6
[M]- 640.48205 241.6
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.