CID 489953

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

Structural Information

Molecular Formula
C63H70Cl4N2O14
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4CC(=O)NCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCCC=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O
InChI
InChI=1S/C63H70Cl4N2O14/c1-62-17-15-32(22-52(70)68-19-7-9-39(33-23-42(58(72)73)54(80-3)48(64)27-33)34-24-43(59(74)75)55(81-4)49(65)28-34)21-37(62)11-13-41-46-14-12-38(63(46,2)18-16-47(41)62)31-53(71)69-20-8-10-40(35-25-44(60(76)77)56(82-5)50(66)29-35)36-26-45(61(78)79)57(83-6)51(67)30-36/h9-10,23-30,32,37-38,41,46-47H,7-8,11-22,31H2,1-6H3,(H,68,70)(H,69,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,37-,38+,41?,46?,47?,62-,63+/m0/s1
InChIKey
LKCUROAUGZEFSQ-AMZRZODASA-N
Compound name
5-[4-[[2-[(3S,5S,10S,13R,17R)-17-[2-[4,4-bis(3-carboxy-5-chloro-4-methoxyphenyl)but-3-enylamino]-2-oxoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetyl]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)but-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1218.3582 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.3655 283.5
[M+Na]+ 1241.3474 291.4
[M-H]- 1217.3509 290.8
[M+NH4]+ 1236.3920 288.9
[M+K]+ 1257.3214 279.8
[M+H-H2O]+ 1201.3555 267.6
[M+HCOO]- 1263.3564 289.6
[M+CH3COO]- 1277.3721 292.0
[M+Na-2H]- 1239.3329 314.7
[M]+ 1218.3577 314.6
[M]- 1218.3587 314.6
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.