CID 397628

Nsc705970

Structural Information

Molecular Formula
C48H76N2O6
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)NC(=O)CC6(CCCC6)CC(=O)O)C)CNC(=O)CC7(CCCC7)CC(=O)O
InChI
InChI=1S/C48H76N2O6/c1-31(2)32-14-23-48(30-49-37(51)26-46(28-39(53)54)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)50-38(52)27-47(29-40(55)56)19-10-11-20-47/h32-36,41H,1,8-30H2,2-7H3,(H,49,51)(H,50,52)(H,53,54)(H,55,56)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1
InChIKey
GFFXCIZSEFCDIA-GPJAZRQCSA-N
Compound name
2-[1-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[[2-[1-(carboxymethyl)cyclopentyl]acetyl]amino]-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]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.5703 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.57758 273.8
[M+Na]+ 799.55952 269.0
[M-H]- 775.56302 275.3
[M+NH4]+ 794.60412 287.2
[M+K]+ 815.53346 263.6
[M+H-H2O]+ 759.56756 269.6
[M+HCOO]- 821.56850 264.1
[M+CH3COO]- 835.58415 290.7
[M+Na-2H]- 797.54497 306.9
[M]+ 776.56975 263.5
[M]- 776.57085 263.5
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.