CID 163036287

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

Structural Information

Molecular Formula
C30H44O3
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28+,29+,30-/m1/s1
InChIKey
ZROQCPFOIGVEOJ-XKPQIJIDSA-N
Compound name
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.32904 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33632 210.0
[M+Na]+ 475.31826 215.2
[M-H]- 451.32176 213.4
[M+NH4]+ 470.36286 231.5
[M+K]+ 491.29220 208.5
[M+H-H2O]+ 435.32630 204.3
[M+HCOO]- 497.32724 215.7
[M+CH3COO]- 511.34289 238.9
[M+Na-2H]- 473.30371 205.8
[M]+ 452.32849 207.7
[M]- 452.32959 207.7
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.