CID 6481492

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

Structural Information

Molecular Formula
C28H45N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C28H45N5O11/c1-6-8-17(23(37)25(39)29-13-20(34)30-18(27(41)42)10-11-21(35)36)31-24(38)19-9-7-12-33(19)26(40)22(16(4)5)32-28(43)44-14-15(2)3/h15-19,22H,6-14H2,1-5H3,(H,29,39)(H,30,34)(H,31,38)(H,32,43)(H,35,36)(H,41,42)/t17?,18-,19?,22-/m0/s1
InChIKey
RJWAKTJAHABFCT-HKDCCESQSA-N
Compound name
(2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3116 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.31888 237.4
[M+Na]+ 650.30082 254.4
[M-H]- 626.30432 256.7
[M+NH4]+ 645.34542 255.6
[M+K]+ 666.27476 248.3
[M+H-H2O]+ 610.30886 241.3
[M+HCOO]- 672.30980 218.8
[M+CH3COO]- 686.32545 273.3
[M+Na-2H]- 648.28627 263.2
[M]+ 627.31105 230.6
[M]- 627.31215 230.6
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

No patent data available for this compound.