CID 168664473

5-[[(3s,4r,6ar,6bs,8as,14br)-8a-ethoxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C37H58O7
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC(=O)CCCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C37H58O7/c1-8-43-31(42)37-20-18-32(2,3)22-25(37)24-12-13-27-33(4)16-15-28(44-30(41)11-9-10-29(39)40)34(5,23-38)26(33)14-17-36(27,7)35(24,6)19-21-37/h12,25-28,38H,8-11,13-23H2,1-7H3,(H,39,40)/t25?,26?,27?,28-,33-,34-,35+,36+,37-/m0/s1
InChIKey
NSDRRXLFMJJDOY-ODNMJZMQSA-N
Compound name
5-[[(3S,4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.4183 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.42558 245.3
[M+Na]+ 637.40752 246.3
[M-H]- 613.41102 243.8
[M+NH4]+ 632.45212 260.4
[M+K]+ 653.38146 243.4
[M+H-H2O]+ 597.41556 236.9
[M+HCOO]- 659.41650 238.9
[M+CH3COO]- 673.43215 262.1
[M+Na-2H]- 635.39297 242.9
[M]+ 614.41775 243.2
[M]- 614.41885 243.2
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.