CID 16760394

Z-devd-fmk

Structural Information

Molecular Formula
C30H41FN4O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(=O)OC)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
InChIKey
GBJVAVGBSGRRKN-JYEBCORGSA-N
Compound name
methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

421
References

676
Patents

668.2705 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.27778 243.0
[M+Na]+ 691.25972 259.9
[M-H]- 667.26322 263.2
[M+NH4]+ 686.30432 265.7
[M+K]+ 707.23366 254.1
[M+H-H2O]+ 651.26776 249.2
[M+HCOO]- 713.26870 227.5
[M+CH3COO]- 727.28435 280.8
[M+Na-2H]- 689.24517 237.3
[M]+ 668.26995 237.6
[M]- 668.27105 237.6
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