CID 6451042

(e,6r)-6-[(3s,5r,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

Structural Information

Molecular Formula
C30H44O5
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22-23,32H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,20-,22+,23+,28+,29-,30-/m1/s1
InChIKey
WEGTWOZKKINDRO-YXYVUYIQSA-N
Compound name
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.31888 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32616 214.9
[M+Na]+ 507.30810 219.6
[M-H]- 483.31160 215.7
[M+NH4]+ 502.35270 233.9
[M+K]+ 523.28204 214.0
[M+H-H2O]+ 467.31614 211.6
[M+HCOO]- 529.31708 216.8
[M+CH3COO]- 543.33273 241.3
[M+Na-2H]- 505.29355 209.9
[M]+ 484.31833 212.4
[M]- 484.31943 212.4
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.