CID 120611

52-91-5

Structural Information

Molecular Formula
C26H41NO4
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([C@H](C[C@@]4([C@H]3C(=O)C[C@@]2([C@H]1C(=O)C)C)C)N5CCOCC5)O
InChI
InChI=1S/C26H41NO4/c1-15-11-19-18-6-5-17-12-21(29)20(27-7-9-31-10-8-27)13-25(17,3)24(18)22(30)14-26(19,4)23(15)16(2)28/h15,17-21,23-24,29H,5-14H2,1-4H3/t15-,17+,18+,19+,20+,21+,23-,24-,25+,26+/m1/s1
InChIKey
DSPCGJPMFCPSRR-YFZIMBFFSA-N
Compound name
(2S,3S,5S,8S,9S,10S,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13,16-trimethyl-2-morpholin-4-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.30356 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.31084 208.6
[M+Na]+ 454.29278 210.6
[M-H]- 430.29628 212.4
[M+NH4]+ 449.33738 223.1
[M+K]+ 470.26672 206.2
[M+H-H2O]+ 414.30082 200.5
[M+HCOO]- 476.30176 208.2
[M+CH3COO]- 490.31741 213.5
[M+Na-2H]- 452.27823 202.0
[M]+ 431.30301 199.1
[M]- 431.30411 199.1
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.