CID 484155

(2s)-2-[[5-[1-[3-[[(1s)-1-carboxy-4-hydroxy-4-oxo-butyl]carbamoyl]-5-chloro-4-hydroxy-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoyl]amino]pentanedioic acid

Structural Information

Molecular Formula
C55H74Cl2N2O12
SMILES
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C)C
InChI
InChI=1S/C55H74Cl2N2O12/c1-29(2)8-6-9-30(3)39-14-15-40-36-13-12-34-24-31(20-22-54(34,4)41(36)21-23-55(39,40)5)10-7-11-35(32-25-37(48(64)42(56)27-32)50(66)58-44(52(68)69)16-18-46(60)61)33-26-38(49(65)43(57)28-33)51(67)59-45(53(70)71)17-19-47(62)63/h11,25-31,34,36,39-41,44-45,64-65H,6-10,12-24H2,1-5H3,(H,58,66)(H,59,67)(H,60,61)(H,62,63)(H,68,69)(H,70,71)/t30?,31-,34-,36-,39+,40-,41-,44-,45-,54-,55+/m0/s1
InChIKey
UIOSTHFSUZMXHV-WPRTWXJXSA-N
Compound name
(2S)-2-[[3-chloro-5-[1-[3-chloro-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-hydroxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1024.4619 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.4692 279.9
[M+Na]+ 1047.4511 283.5
[M-H]- 1023.4546 285.9
[M+NH4]+ 1042.4957 283.8
[M+K]+ 1063.4251 275.4
[M+H-H2O]+ 1007.4592 261.0
[M+HCOO]- 1069.4601 284.5
[M+CH3COO]- 1083.4758 287.2
[M+Na-2H]- 1045.4366 311.5
[M]+ 1024.4614 310.6
[M]- 1024.4624 310.6
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.