CID 10697035

Chembl134222

Structural Information

Molecular Formula
C21H33F3N4O7
SMILES
CC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCC(=O)O
InChI
InChI=1S/C21H33F3N4O7/c1-11(17(33)21(22,23)24)25-18(34)12(10-14(30)28(5)6)26-19(35)16(20(2,3)4)27-13(29)8-7-9-15(31)32/h11-12,16H,7-10H2,1-6H3,(H,25,34)(H,26,35)(H,27,29)(H,31,32)/t11?,12-,16+/m0/s1
InChIKey
LSSZMSBAZDQEGD-OZGRPGILSA-N
Compound name
5-[[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

510.23013 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.23741 206.8
[M+Na]+ 533.21935 222.3
[M-H]- 509.22285 226.0
[M+NH4]+ 528.26395 224.0
[M+K]+ 549.19329 220.1
[M+H-H2O]+ 493.22739 206.6
[M+HCOO]- 555.22833 196.6
[M+CH3COO]- 569.24398 254.6
[M+Na-2H]- 531.20480 203.3
[M]+ 510.22958 199.5
[M]- 510.23068 199.5
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