CID 6481491

L-glutamic acid, n-[3-[[[1-[(2s)-3-methyl-2-[[(2-methylpropoxy)carbonyl]amino]-1-oxobutyl]-2-pyrrolidinyl]carbonyl]amino]-1,2-dioxohexyl]glycyl-, 5-ethyl 1-methyl ester

Structural Information

Molecular Formula
C31H51N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C31H51N5O11/c1-8-11-20(26(39)28(41)32-16-23(37)33-21(30(43)45-7)13-14-24(38)46-9-2)34-27(40)22-12-10-15-36(22)29(42)25(19(5)6)35-31(44)47-17-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,41)(H,33,37)(H,34,40)(H,35,44)/t20?,21-,22?,25-/m0/s1
InChIKey
RKHHNIQROYTCBS-SEEQCCGUSA-N
Compound name
5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.3585 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.36578 253.2
[M+Na]+ 692.34772 272.0
[M-H]- 668.35122 273.0
[M+NH4]+ 687.39232 276.1
[M+K]+ 708.32166 266.5
[M+H-H2O]+ 652.35576 259.3
[M+HCOO]- 714.35670 236.8
[M+CH3COO]- 728.37235 283.0
[M+Na-2H]- 690.33317 246.1
[M]+ 669.35795 249.1
[M]- 669.35905 249.1
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.