CID 3051374

67462-38-8

Structural Information

Molecular Formula
C25H35IO5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4(C3=CC[C@H]4C(=O)COC(=O)CI)C)C
InChI
InChI=1S/C25H35IO5/c1-15(27)31-17-8-10-24(2)16(12-17)4-5-18-19-6-7-21(22(28)14-30-23(29)13-26)25(19,3)11-9-20(18)24/h6,16-18,20-21H,4-5,7-14H2,1-3H3/t16-,17+,18+,20+,21+,24+,25+/m1/s1
InChIKey
NJKGZXUYWKVOJB-VKCKQSRKSA-N
Compound name
[2-[(3S,5R,8R,9S,10S,13R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.1529 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.16018 204.6
[M+Na]+ 565.14212 199.9
[M-H]- 541.14562 200.3
[M+NH4]+ 560.18672 217.2
[M+K]+ 581.11606 202.1
[M+H-H2O]+ 525.15016 195.0
[M+HCOO]- 587.15110 206.9
[M+CH3COO]- 601.16675 236.0
[M+Na-2H]- 563.12757 190.0
[M]+ 542.15235 199.4
[M]- 542.15345 199.4
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.