CID 482563

3.beta.-(3',3'-dimethyl)-glutarylamide-3-deoxybetulinic acid 28-o-allyl ester

Structural Information

Molecular Formula
C40H63NO5
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=C
InChI
InChI=1S/C40H63NO5/c1-11-22-46-34(45)40-19-14-26(25(2)3)33(40)27-12-13-29-37(8)17-16-30(41-31(42)23-35(4,5)24-32(43)44)36(6,7)28(37)15-18-39(29,10)38(27,9)20-21-40/h11,26-30,33H,1-2,12-24H2,3-10H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,33+,37-,38+,39+,40-/m0/s1
InChIKey
WRGBLRKJOMAGON-JNUCSVDQSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-prop-2-enoxycarbonyl-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

637.47064 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.47792 250.5
[M+Na]+ 660.45986 249.3
[M-H]- 636.46336 249.2
[M+NH4]+ 655.50446 265.0
[M+K]+ 676.43380 244.3
[M+H-H2O]+ 620.46790 245.9
[M+HCOO]- 682.46884 243.9
[M+CH3COO]- 696.48449 273.3
[M+Na-2H]- 658.44531 244.9
[M]+ 637.47009 245.0
[M]- 637.47119 245.0
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.