CID 246334

Nsc-59276

Structural Information

Molecular Formula
C30H45NO3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)N5CC6=C(C=CC(=C6)OC)OC5
InChI
InChI=1S/C30H45NO3/c1-19(31-17-20-15-23(33-4)6-10-28(20)34-18-31)25-8-9-26-24-7-5-21-16-22(32)11-13-29(21,2)27(24)12-14-30(25,26)3/h6,10,15,19,21-22,24-27,32H,5,7-9,11-14,16-18H2,1-4H3/t19-,21-,22-,24-,25+,26-,27-,29-,30+/m0/s1
InChIKey
JVEDHWWWBFCUKI-SPEGKSIMSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

4
Patents

467.33994 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.34722 219.3
[M+Na]+ 490.32916 220.2
[M-H]- 466.33266 223.3
[M+NH4]+ 485.37376 232.7
[M+K]+ 506.30310 214.6
[M+H-H2O]+ 450.33720 208.0
[M+HCOO]- 512.33814 217.9
[M+CH3COO]- 526.35379 222.9
[M+Na-2H]- 488.31461 213.4
[M]+ 467.33939 210.1
[M]- 467.34049 210.1
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.