CID 168664510

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

Structural Information

Molecular Formula
C37H56O7
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)[C@@]5(C)COC(=O)CCCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C37H56O7/c1-8-43-31(42)37-20-18-32(2,3)22-25(37)24-12-13-27-33(4)16-15-28(38)34(5,23-44-30(41)11-9-10-29(39)40)26(33)14-17-36(27,7)35(24,6)19-21-37/h12,25-27H,8-11,13-23H2,1-7H3,(H,39,40)/t25?,26?,27?,33-,34-,35+,36+,37-/m0/s1
InChIKey
HSRFNOHJTIAQAS-ZOCGDBPVSA-N
Compound name
5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.4026 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.40988 242.4
[M+Na]+ 635.39182 243.9
[M-H]- 611.39532 242.2
[M+NH4]+ 630.43642 258.1
[M+K]+ 651.36576 241.1
[M+H-H2O]+ 595.39986 233.5
[M+HCOO]- 657.40080 237.7
[M+CH3COO]- 671.41645 263.4
[M+Na-2H]- 633.37727 240.3
[M]+ 612.40205 241.1
[M]- 612.40315 241.1
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.