CID 137517950

Abbv-467

Structural Information

Molecular Formula
C53H51Cl2FN6O9S
SMILES
CC1=C2C(=C(C(=C1Cl)O[C@@H](COC3=CC(=C(C=C3)OCC4=NC(=NC=C4)C5=CC=C(C=C5)OC[C@H]6COCCO6)C[C@@H](OC7=C8C2=C(SC8=NC=N7)C9=CC=C(C=C9)F)C(=O)O)CN1CCN(CC1)C)Cl)C
InChI
InChI=1S/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-15,22,29,39-40,42H,16-21,23-28H2,1-3H3,(H,63,64)/t39-,40-,42-/m1/s1
InChIKey
BOMNURVTAHAEBQ-KWIIHVIGSA-N
Compound name
(11R,20R)-23,26-dichloro-14-[[2-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

1036.2799 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.2872 233.1
[M+Na]+ 1059.2691 242.4
[M-H]- 1035.2726 227.9
[M+NH4]+ 1054.3137 235.7
[M+K]+ 1075.2431 226.7
[M+H-H2O]+ 1019.2772 221.8
[M+HCOO]- 1081.2781 237.5
[M+CH3COO]- 1095.2938 240.8
[M+Na-2H]- 1057.2546 240.1
[M]+ 1036.2794 260.4
[M]- 1036.2804 260.4
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

patents stripe