CID 397623

Nsc705965

Structural Information

Molecular Formula
C48H74O8
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC6(CCCC6)CC(=O)O)C)COC(=O)CC7(CCCC7)CC(=O)O
InChI
InChI=1S/C48H74O8/c1-31(2)32-14-23-48(30-55-39(53)28-46(26-37(49)50)17-8-9-18-46)25-24-44(6)33(41(32)48)12-13-35-43(5)21-16-36(42(3,4)34(43)15-22-45(35,44)7)56-40(54)29-47(27-38(51)52)19-10-11-20-47/h32-36,41H,1,8-30H2,2-7H3,(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1
InChIKey
NNJQHVYZKJZWNI-GPJAZRQCSA-N
Compound name
2-[1-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

778.5384 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.54568 281.4
[M+Na]+ 801.52762 277.5
[M-H]- 777.53112 283.4
[M+NH4]+ 796.57222 295.1
[M+K]+ 817.50156 272.6
[M+H-H2O]+ 761.53566 277.0
[M+HCOO]- 823.53660 269.9
[M+CH3COO]- 837.55225 284.7
[M+Na-2H]- 799.51307 268.1
[M]+ 778.53785 274.5
[M]- 778.53895 274.5
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.