CID 9851573

6-carbamoyl-4-[2-{2-[([1,3]dithiolane-2-carbonyl)-amino]-3-methyl-butyrylamino}-3-(4-fluoro-phenyl)-propionylamino]-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C27H37FN4O6S2
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](C(C)C)NC(=O)C2SCCS2
InChI
InChI=1S/C27H37FN4O6S2/c1-4-38-22(34)12-10-19(9-11-21(29)33)30-24(35)20(15-17-5-7-18(28)8-6-17)31-25(36)23(16(2)3)32-26(37)27-39-13-14-40-27/h5-8,10,12,16,19-20,23,27H,4,9,11,13-15H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36)(H,32,37)/b12-10+/t19-,20-,23-/m0/s1
InChIKey
WGLQZZQAWGRMRA-PBEYDVKMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

596.21387 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.22115 240.0
[M+Na]+ 619.20309 233.3
[M-H]- 595.20659 240.2
[M+NH4]+ 614.24769 241.6
[M+K]+ 635.17703 230.8
[M+H-H2O]+ 579.21113 230.2
[M+HCOO]- 641.21207 242.1
[M+CH3COO]- 655.22772 263.8
[M+Na-2H]- 617.18854 229.6
[M]+ 596.21332 238.8
[M]- 596.21442 238.8
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