CID 3012010

(2s)-3-(4-hydroxy-2,5-diiodo-phenyl)-2-[[2-[[(4r)-4-[(3r,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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]acetyl]amino]propanoic acid

Structural Information

Molecular Formula
C35H50I2N2O8
SMILES
C[C@H](CCC(=O)NCC(=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]3[C@@H](CC5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI
InChI=1S/C35H50I2N2O8/c1-17(4-7-30(44)38-16-31(45)39-26(33(46)47)11-18-10-25(37)27(41)15-24(18)36)21-5-6-22-32-23(14-29(43)35(21,22)3)34(2)9-8-20(40)12-19(34)13-28(32)42/h10,15,17,19-23,26,28-29,32,40-43H,4-9,11-14,16H2,1-3H3,(H,38,44)(H,39,45)(H,46,47)/t17-,19?,20-,21-,22+,23+,26+,28-,29+,32+,34+,35-/m1/s1
InChIKey
RWOJTVBFMIRQBY-KGGIRFQRSA-N
Compound name
(2S)-3-(4-hydroxy-2,5-diiodophenyl)-2-[[2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.16565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.17293 254.8
[M+Na]+ 903.15487 238.6
[M-H]- 879.15837 242.3
[M+NH4]+ 898.19947 250.8
[M+K]+ 919.12881 248.5
[M+H-H2O]+ 863.16291 244.1
[M+HCOO]- 925.16385 243.7
[M+CH3COO]- 939.17950 277.8
[M+Na-2H]- 901.14032 293.3
[M]+ 880.16510 287.0
[M]- 880.16620 287.0
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.