CID 169450714

Bcl-2-in-16

Structural Information

Molecular Formula
C53H63ClN8O10S
SMILES
CC1(C[C@@H]2C(=C(C1)C3=CC=C(C=C3)Cl)CN4CCN(C[C@H]4COCCCO2)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NC[C@@H]7CC[C@H](CO7)OC)[N+](=O)[O-])N8CCCOC9=C8C=C1C=CNC1=N9)C
InChI
InChI=1S/C53H63ClN8O10S/c1-53(2)27-43(34-6-8-36(54)9-7-34)44-31-60-20-19-59(30-38(60)32-69-21-5-23-70-49(44)28-53)37-10-14-42(46(25-37)61-18-4-22-71-52-48(61)24-35-16-17-55-50(35)57-52)51(63)58-73(66,67)41-13-15-45(47(26-41)62(64)65)56-29-39-11-12-40(68-3)33-72-39/h6-10,13-17,24-26,38-40,49,56H,4-5,11-12,18-23,27-33H2,1-3H3,(H,55,57)(H,58,63)/t38-,39-,40+,49+/m0/s1
InChIKey
AWGQQZVAXXLVMT-ORYVFAGJSA-N
Compound name
4-[(8R,15S)-4-(4-chlorophenyl)-6,6-dimethyl-9,13-dioxa-1,17-diazatricyclo[13.4.0.03,8]nonadec-3-en-17-yl]-N-[4-[[(2S,5R)-5-methoxyoxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1038.4076 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4149 264.2
[M+Na]+ 1061.3968 266.3
[M-H]- 1037.4003 258.0
[M+NH4]+ 1056.4414 264.3
[M+K]+ 1077.3708 247.2
[M+H-H2O]+ 1021.4049 245.3
[M+HCOO]- 1083.4058 265.4
[M+CH3COO]- 1097.4215 268.1
[M+Na-2H]- 1059.3823 282.9
[M]+ 1038.4071 299.1
[M]- 1038.4081 299.1
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