CID 6483586

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-[[(1s)-1-carboxy-3-methyl-butyl]carbamoyl]-1-isopropenyl-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-9-yl]oxy]-3,3-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C42H67NO7
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@]12CC[C@H]([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)C(C)(C)CC(=O)O)C)C(=C)C
InChI
InChI=1S/C42H67NO7/c1-24(2)22-28(34(46)47)43-35(48)42-19-14-26(25(3)4)33(42)27-12-13-30-39(9)17-16-31(50-36(49)37(5,6)23-32(44)45)38(7,8)29(39)15-18-41(30,11)40(27,10)20-21-42/h24,26-31,33H,3,12-23H2,1-2,4-11H3,(H,43,48)(H,44,45)(H,46,47)/t26-,27+,28-,29-,30+,31-,33+,39-,40+,41+,42-/m0/s1
InChIKey
ILDNMVKBKZYYKU-HMDNUBJVSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-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-9-yl]oxy]-3,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.49176 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.49904 257.6
[M+Na]+ 720.48098 253.7
[M-H]- 696.48448 254.0
[M+NH4]+ 715.52558 268.5
[M+K]+ 736.45492 252.6
[M+H-H2O]+ 680.48902 256.2
[M+HCOO]- 742.48996 246.3
[M+CH3COO]- 756.50561 283.4
[M+Na-2H]- 718.46643 250.4
[M]+ 697.49121 252.8
[M]- 697.49231 252.8
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.