CID 163107186

Methyl (3s,8s,9s,10s,13r,14s,17r)-17-[(2r)-6-acetyloxy-6-methylheptan-2-yl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxylate

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@H](CCCC(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C(=O)OC)C
InChI
InChI=1S/C30H48O5/c1-19(8-7-15-28(3,4)35-20(2)31)24-11-12-25-23-10-9-21-18-22(32)13-17-30(21,27(33)34-6)26(23)14-16-29(24,25)5/h9,19,22-26,32H,7-8,10-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,29-,30-/m1/s1
InChIKey
AMEZHYRXDPLSII-ZUSMDPLKSA-N
Compound name
methyl (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 225.4
[M+Na]+ 511.33942 225.0
[M-H]- 487.34292 226.1
[M+NH4]+ 506.38402 240.2
[M+K]+ 527.31336 221.4
[M+H-H2O]+ 471.34746 220.0
[M+HCOO]- 533.34840 226.9
[M+CH3COO]- 547.36405 241.1
[M+Na-2H]- 509.32487 220.2
[M]+ 488.34965 222.9
[M]- 488.35075 222.9
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.