CID 398463

Nsc708239

Structural Information

Molecular Formula
C61H74Cl2O10
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)CCCC(C5=CC(=C(C(=C5)Cl)OCC6=CC=C(C=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)C(=O)O)C(=O)O)C)C
InChI
InChI=1S/C61H74Cl2O10/c1-35(2)8-6-9-36(3)49-22-23-50-46-21-20-44-28-37(24-26-60(44,4)51(46)25-27-61(49,50)5)10-7-11-45(42-29-47(58(68)69)54(52(62)31-42)72-33-38-12-16-40(17-13-38)56(64)65)43-30-48(59(70)71)55(53(63)32-43)73-34-39-14-18-41(19-15-39)57(66)67/h12-19,29-32,35-37,44-46,49-51H,6-11,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t36?,37-,44-,46-,49+,50-,51-,60-,61+/m0/s1
InChIKey
HPDRPFNZBMXBHZ-VTPZVMLMSA-N
Compound name
5-[1-[3-carboxy-4-[(4-carboxyphenyl)methoxy]-5-chlorophenyl]-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]butyl]-2-[(4-carboxyphenyl)methoxy]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.466 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4733 285.0
[M+Na]+ 1059.4552 294.5
[M-H]- 1035.4587 291.1
[M+NH4]+ 1054.4998 290.4
[M+K]+ 1075.4292 281.2
[M+H-H2O]+ 1019.4633 266.4
[M+HCOO]- 1081.4642 291.2
[M+CH3COO]- 1095.4799 293.8
[M+Na-2H]- 1057.4407 311.0
[M]+ 1036.4655 317.9
[M]- 1036.4665 317.9
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.