CID 3005810

Nsc682124

Structural Information

Molecular Formula
C53H72Cl2O8
SMILES
C[C@H](CCCC(C)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)OC(=O)C(C)C)C(=O)O)C6=CC(=C(C(=C6)Cl)OC(=O)C(C)C)C(=O)O)C)C
InChI
InChI=1S/C53H72Cl2O8/c1-29(2)12-10-13-32(7)41-18-19-42-38-17-16-36-24-33(20-22-52(36,8)43(38)21-23-53(41,42)9)14-11-15-37(34-25-39(48(56)57)46(44(54)27-34)62-50(60)30(3)4)35-26-40(49(58)59)47(45(55)28-35)63-51(61)31(5)6/h15,25-33,36,38,41-43H,10-14,16-24H2,1-9H3,(H,56,57)(H,58,59)/t32-,33+,36+,38+,41-,42+,43+,52+,53-/m1/s1
InChIKey
OUZJURQVFXCNQM-CSJCBADESA-N
Compound name
5-[1-[3-carboxy-5-chloro-4-(2-methylpropanoyloxy)phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]-3-chloro-2-(2-methylpropanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.46045 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46773 296.2
[M+Na]+ 929.44967 290.4
[M-H]- 905.45317 299.0
[M+NH4]+ 924.49427 294.1
[M+K]+ 945.42361 288.4
[M+H-H2O]+ 889.45771 292.0
[M+HCOO]- 951.45865 278.9
[M+CH3COO]- 965.47430 315.1
[M+Na-2H]- 927.43512 276.7
[M]+ 906.45990 299.8
[M]- 906.46100 299.8
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.