CID 399337

Nsc710029

Structural Information

Molecular Formula
C63H76Cl2O10
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)OCC6=CC=C(C=C6)CC(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)CC(=O)O)C(=O)O)C)C
InChI
InChI=1S/C63H76Cl2O10/c1-37(2)8-6-9-38(3)51-22-23-52-48-21-20-46-28-39(24-26-62(46,4)53(48)25-27-63(51,52)5)10-7-11-47(44-31-49(60(70)71)58(54(64)33-44)74-35-42-16-12-40(13-17-42)29-56(66)67)45-32-50(61(72)73)59(55(65)34-45)75-36-43-18-14-41(15-19-43)30-57(68)69/h11-19,31-34,37-39,46,48,51-53H,6-10,20-30,35-36H2,1-5H3,(H,66,67)(H,68,69)(H,70,71)(H,72,73)/t38?,39-,46-,48-,51+,52-,53-,62-,63+/m0/s1
InChIKey
QCJIIXGSUOMOPP-OLYYZOMVSA-N
Compound name
5-[1-[3-carboxy-4-[[4-(carboxymethyl)phenyl]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]but-1-enyl]-2-[[4-(carboxymethyl)phenyl]methoxy]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1062.4816 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.4889 288.3
[M+Na]+ 1085.4708 297.7
[M-H]- 1061.4743 294.6
[M+NH4]+ 1080.5154 293.7
[M+K]+ 1101.4448 284.2
[M+H-H2O]+ 1045.4789 269.5
[M+HCOO]- 1107.4798 294.4
[M+CH3COO]- 1121.4955 296.9
[M+Na-2H]- 1083.4563 314.4
[M]+ 1062.4811 321.3
[M]- 1062.4821 321.3
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.