CID 470789

(3.beta.)-3-[(4-methoxy-4-oxobutanoyl)oxy]lup-20(29)-en-28-oic acid

Structural Information

Molecular Formula
C35H54O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)OC)C)C(=O)O
InChI
InChI=1S/C35H54O6/c1-21(2)22-13-18-35(30(38)39)20-19-33(6)23(29(22)35)9-10-25-32(5)16-15-26(41-28(37)12-11-27(36)40-8)31(3,4)24(32)14-17-34(25,33)7/h22-26,29H,1,9-20H2,2-8H3,(H,38,39)/t22-,23+,24?,25+,26-,29+,32-,33+,34+,35-/m0/s1
InChIKey
DGGMRJJKEPSNFO-GPTHFASLSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-9-(4-methoxy-4-oxobutanoyl)oxy-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

570.392 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.39928 237.0
[M+Na]+ 593.38122 238.0
[M-H]- 569.38472 237.1
[M+NH4]+ 588.42582 254.5
[M+K]+ 609.35516 233.5
[M+H-H2O]+ 553.38926 231.3
[M+HCOO]- 615.39020 232.5
[M+CH3COO]- 629.40585 257.0
[M+Na-2H]- 591.36667 230.5
[M]+ 570.39145 232.9
[M]- 570.39255 232.9
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.