CID 6481490

(2s)-2-[[2-[[3-[[1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]butanedioic acid

Structural Information

Molecular Formula
C27H43N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C27H43N5O11/c1-6-8-16(22(36)24(38)28-12-19(33)29-17(26(40)41)11-20(34)35)30-23(37)18-9-7-10-32(18)25(39)21(15(4)5)31-27(42)43-13-14(2)3/h14-18,21H,6-13H2,1-5H3,(H,28,38)(H,29,33)(H,30,37)(H,31,42)(H,34,35)(H,40,41)/t16?,17-,18?,21-/m0/s1
InChIKey
RNMFQYYYNKBIOK-WYESBNJKSA-N
Compound name
(2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.2959 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.30318 234.2
[M+Na]+ 636.28512 251.4
[M-H]- 612.28862 253.9
[M+NH4]+ 631.32972 252.5
[M+K]+ 652.25906 244.8
[M+H-H2O]+ 596.29316 238.2
[M+HCOO]- 658.29410 216.1
[M+CH3COO]- 672.30975 270.7
[M+Na-2H]- 634.27057 260.3
[M]+ 613.29535 227.3
[M]- 613.29645 227.3
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.