CID 3012008

L-tyrosine, n-[(3.alpha.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]-2,5-diiodo-

Structural Information

Molecular Formula
C33H47I2NO6
SMILES
C[C@H](CCC(=O)N[C@@H](CC1=CC(=C(C=C1I)O)I)C(=O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CCC5[C@@]4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C33H47I2NO6/c1-17(4-9-30(40)36-27(31(41)42)13-18-12-26(35)28(38)16-25(18)34)22-7-8-23-21-6-5-19-14-20(37)10-11-32(19,2)24(21)15-29(39)33(22,23)3/h12,16-17,19-24,27,29,37-39H,4-11,13-15H2,1-3H3,(H,36,40)(H,41,42)/t17-,19?,20-,21+,22-,23+,24+,27+,29+,32+,33-/m1/s1
InChIKey
FJMISMJPHDFLOO-OQLKFYGXSA-N
Compound name
(2S)-2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.1493 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.15658 238.9
[M+Na]+ 830.13852 224.4
[M-H]- 806.14202 227.4
[M+NH4]+ 825.18312 238.1
[M+K]+ 846.11246 232.3
[M+H-H2O]+ 790.14656 227.4
[M+HCOO]- 852.14750 229.4
[M+CH3COO]- 866.16315 265.6
[M+Na-2H]- 828.12397 215.5
[M]+ 807.14875 227.4
[M]- 807.14985 227.4
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.