CID 496921

Chembl336787

Structural Information

Molecular Formula
C40H66N2O5
SMILES
CC(C)C[C@@H](C(=O)OC)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/C40H66N2O5/c1-24(2)23-28(34(45)47-10)42-32(44)16-22-41-35(46)40-19-13-26(25(3)4)33(40)27-11-12-30-37(7)17-15-31(43)36(5,6)29(37)14-18-39(30,9)38(27,8)20-21-40/h24,26-31,33,43H,3,11-23H2,1-2,4-10H3,(H,41,46)(H,42,44)/t26-,27+,28-,29-,30+,31-,33+,37-,38+,39+,40-/m0/s1
InChIKey
WNBYAUZDLVMHBC-DZDFGJMGSA-N
Compound name
methyl (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-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.4972 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.50448 252.7
[M+Na]+ 677.48642 249.6
[M-H]- 653.48992 250.9
[M+NH4]+ 672.53102 266.1
[M+K]+ 693.46036 246.4
[M+H-H2O]+ 637.49446 248.4
[M+HCOO]- 699.49540 246.4
[M+CH3COO]- 713.51105 279.7
[M+Na-2H]- 675.47187 244.3
[M]+ 654.49665 246.5
[M]- 654.49775 246.5
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.