CID 397625

Nsc705967

Structural Information

Molecular Formula
C51H80O12
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)CC(=O)O)C)C)C(=C)COC(=O)CC(C)(C)CC(=O)O)COC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C51H80O12/c1-31(29-61-40(58)26-44(2,3)23-37(52)53)32-15-20-51(30-62-41(59)27-45(4,5)24-38(54)55)22-21-49(11)33(43(32)51)13-14-35-48(10)18-17-36(47(8,9)34(48)16-19-50(35,49)12)63-42(60)28-46(6,7)25-39(56)57/h32-36,43H,1,13-30H2,2-12H3,(H,52,53)(H,54,55)(H,56,57)/t32-,33+,34-,35+,36-,43+,48-,49+,50+,51+/m0/s1
InChIKey
FYTMAXUJTXOSKV-ZXIKVUAASA-N
Compound name
5-[2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-(4-carboxy-3,3-dimethylbutanoyl)oxy-3a-[(4-carboxy-3,3-dimethylbutanoyl)oxymethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enoxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.565 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.57228 279.9
[M+Na]+ 907.55422 283.6
[M-H]- 883.55772 282.9
[M+NH4]+ 902.59882 281.7
[M+K]+ 923.52816 268.2
[M+H-H2O]+ 867.56226 262.6
[M+HCOO]- 929.56320 282.8
[M+CH3COO]- 943.57885 307.2
[M+Na-2H]- 905.53967 300.3
[M]+ 884.56445 293.0
[M]- 884.56555 293.0
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.