CID 482562

3.beta.-(3',3'-dimethyl)-glutarylamide-3-deoxy-betulinic acid 28-o-phenacyl ester

Structural Information

Molecular Formula
C45H65NO6
SMILES
CC(=C)[C@@H]1CC[C@]2([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)NC(=O)CC(C)(C)CC(=O)O)C)C(=O)OCC(=O)C6=CC=CC=C6
InChI
InChI=1S/C45H65NO6/c1-28(2)30-17-22-45(39(51)52-27-32(47)29-13-11-10-12-14-29)24-23-43(8)31(38(30)45)15-16-34-42(7)20-19-35(41(5,6)33(42)18-21-44(34,43)9)46-36(48)25-40(3,4)26-37(49)50/h10-14,30-31,33-35,38H,1,15-27H2,2-9H3,(H,46,48)(H,49,50)/t30-,31+,33-,34+,35-,38+,42-,43+,44+,45-/m0/s1
InChIKey
IPHITOSAISOFKM-WEWNOBHKSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-phenacyloxycarbonyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.4812 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.48848 266.4
[M+Na]+ 738.47042 263.3
[M-H]- 714.47392 267.4
[M+NH4]+ 733.51502 276.6
[M+K]+ 754.44436 259.9
[M+H-H2O]+ 698.47846 258.9
[M+HCOO]- 760.47940 258.5
[M+CH3COO]- 774.49505 285.7
[M+Na-2H]- 736.45587 259.7
[M]+ 715.48065 260.8
[M]- 715.48175 260.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.