CID 489952

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

Structural Information

Molecular Formula
C61H66Cl4N2O14
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4CC(=O)NCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCC=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O
InChI
InChI=1S/C61H66Cl4N2O14/c1-60-15-11-30(20-50(68)66-17-13-37(31-21-40(56(70)71)52(78-3)46(62)25-31)32-22-41(57(72)73)53(79-4)47(63)26-32)19-35(60)7-9-39-44-10-8-36(61(44,2)16-12-45(39)60)29-51(69)67-18-14-38(33-23-42(58(74)75)54(80-5)48(64)27-33)34-24-43(59(76)77)55(81-6)49(65)28-34/h13-14,21-28,30,35-36,39,44-45H,7-12,15-20,29H2,1-6H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t30-,35-,36+,39?,44?,45?,60-,61+/m0/s1
InChIKey
WKXPFPVOFGVQKT-IKSMGJOFSA-N
Compound name
5-[3-[[2-[(3S,5S,10S,13R,17R)-17-[2-[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)prop-2-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)prop-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1190.3268 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.3341 279.2
[M+Na]+ 1213.3160 287.1
[M-H]- 1189.3195 286.5
[M+NH4]+ 1208.3606 284.6
[M+K]+ 1229.2900 275.7
[M+H-H2O]+ 1173.3241 263.5
[M+HCOO]- 1235.3250 285.4
[M+CH3COO]- 1249.3407 287.9
[M+Na-2H]- 1211.3015 310.2
[M]+ 1190.3263 310.4
[M]- 1190.3273 310.4
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.