CID 5287569

(e)-(4s,6s)-6-((s)-2-{(s)-2-[(furan-2-carbonyl)-amino]-3-methyl-butyrylamino}-3-methyl-butyrylamino)-8-methyl-5-oxo-4-((r)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C32H49N5O8
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=COC=C2
InChI
InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
InChIKey
JQGYBVLTABWBOF-VTQXMFKGSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.3581 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.36538 236.4
[M+Na]+ 654.34732 260.1
[M-H]- 630.35082 254.3
[M+NH4]+ 649.39192 255.0
[M+K]+ 670.32126 251.0
[M+H-H2O]+ 614.35536 250.0
[M+HCOO]- 676.35630 228.1
[M+CH3COO]- 690.37195 276.0
[M+Na-2H]- 652.33277 272.7
[M]+ 631.35755 230.7
[M]- 631.35865 230.7
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.