CID 6483600

(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-n-(7-acetamidoheptyl)-9-hydroxy-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]chrysene-3a-carboxamide

Structural Information

Molecular Formula
C39H66N2O3
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)O)C)C(=O)NCCCCCCCNC(=O)C
InChI
InChI=1S/C39H66N2O3/c1-26(2)28-16-21-39(34(44)41-25-13-11-9-10-12-24-40-27(3)42)23-22-37(7)29(33(28)39)14-15-31-36(6)19-18-32(43)35(4,5)30(36)17-20-38(31,37)8/h28-33,43H,1,9-25H2,2-8H3,(H,40,42)(H,41,44)/t28-,29+,30-,31+,32-,33+,36-,37+,38+,39-/m0/s1
InChIKey
UJMGEWUYNYNZFN-WKZPCIAFSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(7-acetamidoheptyl)-9-hydroxy-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]chrysene-3a-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

29
Patents

610.5073 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.51458 247.7
[M+Na]+ 633.49652 246.1
[M-H]- 609.50002 246.5
[M+NH4]+ 628.54112 263.4
[M+K]+ 649.47046 239.2
[M+H-H2O]+ 593.50456 240.7
[M+HCOO]- 655.50550 244.3
[M+CH3COO]- 669.52115 271.4
[M+Na-2H]- 631.48197 240.8
[M]+ 610.50675 240.4
[M]- 610.50785 240.4
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