CID 493547

Methyl 5-[4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-[(1r)-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]-1-[4-methoxy-3-methoxycarbonyl-5-[(4-methoxy-3-methoxycarbonyl-benzoyl)amino]phenyl]but-1-enyl]-2-methoxy-3-[(4-methoxy-3-methoxycarbonyl-benzoyl)amino]benzoate

Structural Information

Molecular Formula
C69H88N2O14
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)NC(=O)C6=CC(=C(C=C6)OC)C(=O)OC)OC)C(=O)OC)C7=CC(=C(C(=C7)NC(=O)C8=CC(=C(C=C8)OC)C(=O)OC)OC)C(=O)OC)C)C
InChI
InChI=1S/C69H88N2O14/c1-39(2)16-14-17-40(3)53-24-25-54-48-23-22-46-32-41(28-30-68(46,4)55(48)29-31-69(53,54)5)18-15-19-47(44-35-51(66(76)84-12)60(80-8)56(37-44)70-62(72)42-20-26-58(78-6)49(33-42)64(74)82-10)45-36-52(67(77)85-13)61(81-9)57(38-45)71-63(73)43-21-27-59(79-7)50(34-43)65(75)83-11/h19-21,26-27,33-41,46,48,53-55H,14-18,22-25,28-32H2,1-13H3,(H,70,72)(H,71,73)/t40-,41+,46+,48+,53-,54+,55+,68+,69-/m1/s1
InChIKey
UQCXXIYRFPRRSE-AOAPFGQVSA-N
Compound name
methyl 5-[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]-1-[4-methoxy-3-methoxycarbonyl-5-[(4-methoxy-3-methoxycarbonylbenzoyl)amino]phenyl]but-1-enyl]-2-methoxy-3-[(4-methoxy-3-methoxycarbonylbenzoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1168.6235 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.6308 342.2
[M+Na]+ 1191.6127 349.1
[M-H]- 1167.6162 350.2
[M+NH4]+ 1186.6573 347.1
[M+K]+ 1207.5867 334.0
[M+H-H2O]+ 1151.6208 321.9
[M+HCOO]- 1213.6217 346.5
[M+CH3COO]- 1227.6374 347.8
[M+Na-2H]- 1189.5982 370.1
[M]+ 1168.6230 378.3
[M]- 1168.6240 378.3
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.