CID 139600269

Sniper(tacc3)-2

Structural Information

Molecular Formula
C43H61N9O7S
SMILES
CC(C)C[C@@H](C(=O)NCCOCCOCCOCCNC(=O)C1=CC=C(C=C1)C2=NC(=CS2)CNC3=NC=CC(=N3)NCC(C)C)NC(=O)[C@H]([C@@H](CC4=CC=CC=C4)N)O
InChI
InChI=1S/C43H61N9O7S/c1-29(2)24-36(51-41(56)38(53)35(44)25-31-8-6-5-7-9-31)40(55)46-17-19-58-21-23-59-22-20-57-18-16-45-39(54)32-10-12-33(13-11-32)42-50-34(28-60-42)27-49-43-47-15-14-37(52-43)48-26-30(3)4/h5-15,28-30,35-36,38,53H,16-27,44H2,1-4H3,(H,45,54)(H,46,55)(H,51,56)(H2,47,48,49,52)/t35-,36+,38+/m1/s1
InChIKey
DPADMHBFWQPZCN-PIFNACGGSA-N
Compound name
N-[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.44147 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.44875 290.8
[M+Na]+ 870.43069 296.9
[M-H]- 846.43419 290.7
[M+NH4]+ 865.47529 294.3
[M+K]+ 886.40463 288.7
[M+H-H2O]+ 830.43873 267.8
[M+HCOO]- 892.43967 294.3
[M+CH3COO]- 906.45532 314.6
[M+Na-2H]- 868.41614 314.0
[M]+ 847.44092 333.7
[M]- 847.44202 333.7
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.