CID 6483597

Schembl29364176

Structural Information

Molecular Formula
C45H74N2O6
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)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCNC(=O)C
InChI
InChI=1S/C45H74N2O6/c1-29(2)31-18-23-45(38(50)47-27-15-13-11-12-14-26-46-30(3)48)25-24-43(9)32(37(31)45)16-17-34-42(8)21-20-35(53-36(49)28-40(4,5)39(51)52)41(6,7)33(42)19-22-44(34,43)10/h31-35,37H,1,11-28H2,2-10H3,(H,46,48)(H,47,50)(H,51,52)/t31-,32+,33-,34+,35-,37+,42-,43+,44+,45-/m0/s1
InChIKey
JIFXPHKMQPUJMB-GYNLQOHQSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(7-acetamidoheptylcarbamoyl)-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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

216
Patents

738.5547 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.56198 269.6
[M+Na]+ 761.54392 264.8
[M-H]- 737.54742 266.5
[M+NH4]+ 756.58852 279.4
[M+K]+ 777.51786 261.8
[M+H-H2O]+ 721.55196 265.8
[M+HCOO]- 783.55290 261.4
[M+CH3COO]- 797.56855 293.7
[M+Na-2H]- 759.52937 263.5
[M]+ 738.55415 266.0
[M]- 738.55525 266.0
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

patents stripe