CID 472316

5-[1-[3-carboxy-5-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-4-[(3s,10s,13r,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-[(2-nitrophenyl)methoxy]benzoic acid

Structural Information

Molecular Formula
C59H70Cl2N2O10
SMILES
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=CC=C6[N+](=O)[O-])C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC=C8[N+](=O)[O-])C(=O)O)C)C
InChI
InChI=1S/C59H70Cl2N2O10/c1-35(2)12-10-13-36(3)47-22-23-48-44-21-20-42-28-37(24-26-58(42,4)49(44)25-27-59(47,48)5)14-11-17-43(40-29-45(56(64)65)54(50(60)31-40)72-33-38-15-6-8-18-52(38)62(68)69)41-30-46(57(66)67)55(51(61)32-41)73-34-39-16-7-9-19-53(39)63(70)71/h6-9,15-19,29-32,35-37,42,44,47-49H,10-14,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67)/t36?,37-,42?,44?,47+,48?,49?,58-,59+/m0/s1
InChIKey
AOXUBDHRBXDQBQ-OOLUSKCSSA-N
Compound name
5-[1-[3-carboxy-5-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-4-[(3S,10S,13R,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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.4408 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4481 255.4
[M+Na]+ 1059.4300 265.3
[M-H]- 1035.4335 264.6
[M+NH4]+ 1054.4746 263.9
[M+K]+ 1075.4040 255.4
[M+H-H2O]+ 1019.4381 241.7
[M+HCOO]- 1081.4390 265.2
[M+CH3COO]- 1095.4547 316.0
[M+Na-2H]- 1057.4155 299.3
[M]+ 1036.4403 311.4
[M]- 1036.4413 311.4
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.