CID 49767520

(1r,3as,5as,5br,9s,11ar)-9-hydroxy-n-(2-hydroxyethyl)-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
C32H53NO3
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)O)C)C(=O)NCCO
InChI
InChI=1S/C32H53NO3/c1-20(2)21-10-15-32(27(36)33-18-19-34)17-16-30(6)22(26(21)32)8-9-24-29(5)13-12-25(35)28(3,4)23(29)11-14-31(24,30)7/h21-26,34-35H,1,8-19H2,2-7H3,(H,33,36)/t21-,22?,23?,24?,25-,26?,29-,30-,31+,32-/m0/s1
InChIKey
QPRRKHUHBAQZCI-MWLGPXQUSA-N
Compound name
(1R,3aS,5aS,5bR,9S,11aR)-9-hydroxy-N-(2-hydroxyethyl)-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

1
References

0
Patents

499.40256 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.40984 223.9
[M+Na]+ 522.39178 225.9
[M-H]- 498.39528 223.6
[M+NH4]+ 517.43638 244.1
[M+K]+ 538.36572 218.7
[M+H-H2O]+ 482.39982 217.3
[M+HCOO]- 544.40076 221.4
[M+CH3COO]- 558.41641 245.7
[M+Na-2H]- 520.37723 219.3
[M]+ 499.40201 214.8
[M]- 499.40311 214.8
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.