CID 138059681

2366132-45-6

Structural Information

Molecular Formula
C55H62N10O8
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=N3)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)CCCCCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)C
InChI
InChI=1S/C55H62N10O8/c1-34-39(12-10-14-41(34)60-49(68)35-16-20-37(21-17-35)55(2,3)4)43-33-62(5)54(73)48(59-43)58-38-22-18-36(19-23-38)51(70)64-30-28-63(29-31-64)27-9-7-6-8-26-56-46(67)32-57-42-15-11-13-40-47(42)53(72)65(52(40)71)44-24-25-45(66)61-50(44)69/h10-23,33,44,57H,6-9,24-32H2,1-5H3,(H,56,67)(H,58,59)(H,60,68)(H,61,66,69)
InChIKey
QBPVFCNYKUENHU-UHFFFAOYSA-N
Compound name
4-tert-butyl-N-[3-[6-[4-[4-[6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexyl]piperazine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

990.4752 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.48248 285.6
[M+Na]+ 1013.4644 293.3
[M-H]- 989.46792 280.8
[M+NH4]+ 1008.5090 287.3
[M+K]+ 1029.4384 278.4
[M+H-H2O]+ 973.47246 262.6
[M+HCOO]- 1035.4734 287.8
[M+CH3COO]- 1049.4891 290.2
[M+Na-2H]- 1011.4499 299.7
[M]+ 990.47465 315.9
[M]- 990.47575 315.9
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

patents stripe