CID 10983973

21066-20-6

Structural Information

Molecular Formula
C29H44O7
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(29(21,22)5)36-18(3)31)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)32/h16,19-23,25,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,25+,27+,28+,29-/m1/s1
InChIKey
DATLSYWCILADOV-YQLBWAHWSA-N
Compound name
methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

504.30872 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.31600 220.8
[M+Na]+ 527.29794 221.5
[M-H]- 503.30144 223.0
[M+NH4]+ 522.34254 235.6
[M+K]+ 543.27188 219.5
[M+H-H2O]+ 487.30598 215.9
[M+HCOO]- 549.30692 223.8
[M+CH3COO]- 563.32257 246.5
[M+Na-2H]- 525.28339 213.3
[M]+ 504.30817 220.5
[M]- 504.30927 220.5
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