CID 499494

Nsc681678

Structural Information

Molecular Formula
C53H72Cl2O8
SMILES
CCCC(=O)OC1=C(C=C(C=C1Cl)C(=CCCC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C)C6=CC(=C(C(=C6)Cl)OC(=O)CCC)C(=O)O)C(=O)O
InChI
InChI=1S/C53H72Cl2O8/c1-8-12-46(56)62-48-39(50(58)59)27-34(29-44(48)54)37(35-28-40(51(60)61)49(45(55)30-35)63-47(57)13-9-2)17-11-16-33-22-24-52(6)36(26-33)18-19-38-42-21-20-41(32(5)15-10-14-31(3)4)53(42,7)25-23-43(38)52/h17,27-33,36,38,41-43H,8-16,18-26H2,1-7H3,(H,58,59)(H,60,61)
InChIKey
XWOYIPWJCHICOR-UHFFFAOYSA-N
Compound name
2-butanoyloxy-5-[1-(4-butanoyloxy-3-carboxy-5-chlorophenyl)-4-[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]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.46045 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46773 303.0
[M+Na]+ 929.44967 297.7
[M-H]- 905.45317 305.7
[M+NH4]+ 924.49427 300.8
[M+K]+ 945.42361 294.0
[M+H-H2O]+ 889.45771 297.1
[M+HCOO]- 951.45865 287.1
[M+CH3COO]- 965.47430 313.7
[M+Na-2H]- 927.43512 284.5
[M]+ 906.45990 307.2
[M]- 906.46100 307.2
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.