CID 456630

(3.beta.,5.alpha.,14.alpha.,20r)-24-amino-24-imino-4,4,14-trimethylchol-8-en-3-ol trifluoromethanesulfonate

Structural Information

Molecular Formula
C27H46N2O
SMILES
C[C@H](CCC(=N)N)C1CC[C@@]2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
InChI
InChI=1S/C27H46N2O/c1-17(7-10-23(28)29)18-11-15-27(6)20-8-9-21-24(2,3)22(30)13-14-25(21,4)19(20)12-16-26(18,27)5/h17-18,21-22,30H,7-16H2,1-6H3,(H3,28,29)/t17-,18?,21?,22?,25?,26?,27+/m1/s1
InChIKey
WBHVVSCLCCZPGX-QBMATAMOSA-N
Compound name
(4R)-4-[(14R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.36102 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.36830 203.5
[M+Na]+ 437.35024 206.8
[M-H]- 413.35374 205.0
[M+NH4]+ 432.39484 225.2
[M+K]+ 453.32418 200.4
[M+H-H2O]+ 397.35828 198.1
[M+HCOO]- 459.35922 209.3
[M+CH3COO]- 473.37487 235.0
[M+Na-2H]- 435.33569 200.6
[M]+ 414.36047 195.5
[M]- 414.36157 195.5
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.