CID 463515

150840-87-2

Structural Information

Molecular Formula
C45H76N2O4
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)O)C)C)C(=C)CN6CCCC6)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C45H76N2O4/c1-32(31-47-29-15-16-30-47)33-20-25-45(40(51)46-28-14-12-10-8-7-9-11-13-17-38(49)50)27-26-43(5)34(39(33)45)18-19-36-42(4)23-22-37(48)41(2,3)35(42)21-24-44(36,43)6/h33-37,39,48H,1,7-31H2,2-6H3,(H,46,51)(H,49,50)/t33-,34+,35-,36+,37-,39+,42-,43+,44+,45-/m0/s1
InChIKey
HKTYZRFGHVZYAO-PIGSMCEDSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(3-pyrrolidin-1-ylprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.5805 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.58778 274.0
[M+Na]+ 731.56972 268.8
[M-H]- 707.57322 272.0
[M+NH4]+ 726.61432 284.7
[M+K]+ 747.54366 260.8
[M+H-H2O]+ 691.57776 265.5
[M+HCOO]- 753.57870 264.4
[M+CH3COO]- 767.59435 281.8
[M+Na-2H]- 729.55517 260.9
[M]+ 708.57995 264.8
[M]- 708.58105 264.8
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.