CID 3051370

67462-34-4

Structural Information

Molecular Formula
C25H37IO6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C(=O)COC(=O)CI)O)C)C
InChI
InChI=1S/C25H37IO6/c1-15(27)32-17-6-9-23(2)16(12-17)4-5-19-18(23)7-10-24(3)20(8-11-25(19,24)30)21(28)14-31-22(29)13-26/h16-20,30H,4-14H2,1-3H3/t16-,17+,18+,19-,20+,23+,24-,25+/m1/s1
InChIKey
UPUSNFWHNRURSM-XDWZTKLASA-N
Compound name
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1635 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.17078 208.5
[M+Na]+ 583.15272 203.5
[M-H]- 559.15622 202.8
[M+NH4]+ 578.19732 221.6
[M+K]+ 599.12666 206.1
[M+H-H2O]+ 543.16076 200.0
[M+HCOO]- 605.16170 208.1
[M+CH3COO]- 619.17735 236.1
[M+Na-2H]- 581.13817 194.6
[M]+ 560.16295 202.4
[M]- 560.16405 202.4
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.