CID 482761

3-({(5s,17s,8r,14r)-5-[(3-carboxy-3-methylbutanoyloxy)methyl]-14,18,18-trimethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C40H62O8
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@H]([C@@H]3CC2)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C(C)(C)CC(=O)O)C)COC(=O)CC(C)(C)C(=O)O
InChI
InChI=1S/C40H62O8/c1-23(2)24-14-18-40(22-47-32(43)21-36(3,4)34(44)45)19-15-25-26-11-13-29-38(7,8)30(48-35(46)37(5,6)20-31(41)42)16-17-39(29,9)28(26)12-10-27(25)33(24)40/h24-30,33H,1,10-22H2,2-9H3,(H,41,42)(H,44,45)/t24-,25-,26-,27-,28-,29-,30-,33+,39+,40+/m0/s1
InChIKey
PUACNAJUPMQHRR-BPHQWLBDSA-N
Compound name
4-[[(1R,3aR,5aS,5bS,7aR,9S,11aR,11bS,13aS,13bS)-9-(3-carboxy-2,2-dimethylpropanoyl)oxy-8,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.44446 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.45174 256.7
[M+Na]+ 693.43368 252.1
[M-H]- 669.43718 253.7
[M+NH4]+ 688.47828 265.1
[M+K]+ 709.40762 250.5
[M+H-H2O]+ 653.44172 254.1
[M+HCOO]- 715.44266 245.4
[M+CH3COO]- 729.45831 275.3
[M+Na-2H]- 691.41913 250.4
[M]+ 670.44391 252.6
[M]- 670.44501 252.6
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.