CID 489956

5-(2-{n-[14-((1r)-1,5-dimethylhexyl)(2s,5s,14r,15r)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-5-yl]-n-[(5z)-6,6-bis(3-carboxy-5-chloro-4-methoxyphenyl)hex-5-enyl]carbamoyl}(1z)-1-(3-carboxy-5-chloro-4-methoxyphenyl)vinyl)-3-chloro-2-methoxybenzoic acid

Structural Information

Molecular Formula
C68H81Cl4NO13
SMILES
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(CCCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C(=O)C=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O)C)C
InChI
InChI=1S/C68H81Cl4NO13/c1-36(2)14-13-15-37(3)51-19-20-52-45-18-17-42-34-43(21-23-67(42,4)53(45)22-24-68(51,52)5)73(58(74)35-46(40-28-49(65(79)80)61(85-8)56(71)32-40)41-29-50(66(81)82)62(86-9)57(72)33-41)25-12-10-11-16-44(38-26-47(63(75)76)59(83-6)54(69)30-38)39-27-48(64(77)78)60(84-7)55(70)31-39/h16,26-33,35-37,42-43,45,51-53H,10-15,17-25,34H2,1-9H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t37?,42-,43-,45?,51+,52?,53?,67-,68+/m0/s1
InChIKey
AIVNYOIGHCPISM-PKWAYIBRSA-N
Compound name
5-[6-[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)prop-2-enoyl-[(3S,5S,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]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)hex-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1259.4462 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.4535 289.8
[M+Na]+ 1282.4354 298.5
[M-H]- 1258.4389 299.0
[M+NH4]+ 1277.4800 295.9
[M+K]+ 1298.4094 284.3
[M+H-H2O]+ 1242.4435 273.8
[M+HCOO]- 1304.4444 296.5
[M+CH3COO]- 1318.4601 298.7
[M+Na-2H]- 1280.4209 321.5
[M]+ 1259.4457 325.0
[M]- 1259.4467 325.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.