CID 67350326

1516887-33-4

Structural Information

Molecular Formula
C26H40O4
SMILES
CC=C1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1
InChIKey
RDCBMNFSJFALPG-FVGLLOFDSA-N
Compound name
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

416.29266 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.29994 205.2
[M+Na]+ 439.28188 207.5
[M-H]- 415.28538 205.6
[M+NH4]+ 434.32648 222.8
[M+K]+ 455.25582 201.3
[M+H-H2O]+ 399.28992 200.4
[M+HCOO]- 461.29086 207.7
[M+CH3COO]- 475.30651 227.1
[M+Na-2H]- 437.26733 198.8
[M]+ 416.29211 197.9
[M]- 416.29321 197.9
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

patents stripe