CID 168664424

Hes-2,3-diacyl derivative

Structural Information

Molecular Formula
C42H64O10
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)COC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C42H64O10/c1-8-50-36(49)42-23-21-37(2,3)25-28(42)27-15-16-30-38(4)19-18-31(52-35(48)14-10-12-33(45)46)39(5,26-51-34(47)13-9-11-32(43)44)29(38)17-20-41(30,7)40(27,6)22-24-42/h15,28-31H,8-14,16-26H2,1-7H3,(H,43,44)(H,45,46)/t28?,29?,30?,31-,38-,39-,40+,41+,42-/m0/s1
InChIKey
PXUZBMWYLFFLHA-OYDUUDMJSA-N
Compound name
5-[[(3S,4R,6aR,6bS,8aS,14bR)-3-(4-carboxybutanoyloxy)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.44995 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.45723 263.6
[M+Na]+ 751.43917 261.5
[M-H]- 727.44267 260.2
[M+NH4]+ 746.48377 273.4
[M+K]+ 767.41311 261.6
[M+H-H2O]+ 711.44721 256.9
[M+HCOO]- 773.44815 254.3
[M+CH3COO]- 787.46380 281.2
[M+Na-2H]- 749.42462 260.1
[M]+ 728.44940 265.0
[M]- 728.45050 265.0
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.