CID 482566

3-.beta.-diglycorylamido-3-deoxy-betulinic acid

Structural Information

Molecular Formula
C34H53NO6
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)COCC(=O)O)C)C(=O)O
InChI
InChI=1S/C34H53NO6/c1-20(2)21-10-15-34(29(39)40)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(35-26(36)18-41-19-27(37)38)30(3,4)23(31)11-14-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,37,38)(H,39,40)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1
InChIKey
NEZNIECEPWQVPL-PBWYTAEDSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[[2-(carboxymethoxy)acetyl]amino]-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.38727 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.39455 234.7
[M+Na]+ 594.37649 235.0
[M-H]- 570.37999 233.4
[M+NH4]+ 589.42109 251.2
[M+K]+ 610.35043 230.6
[M+H-H2O]+ 554.38453 230.0
[M+HCOO]- 616.38547 230.1
[M+CH3COO]- 630.40112 258.4
[M+Na-2H]- 592.36194 229.7
[M]+ 571.38672 228.5
[M]- 571.38782 228.5
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.