CID 6481489

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

Structural Information

Molecular Formula
C29H47N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C29H47N5O11/c1-8-10-18(24(37)26(39)30-14-21(35)31-19(28(41)44-7)13-22(36)43-6)32-25(38)20-11-9-12-34(20)27(40)23(17(4)5)33-29(42)45-15-16(2)3/h16-20,23H,8-15H2,1-7H3,(H,30,39)(H,31,35)(H,32,38)(H,33,42)/t18?,19-,20?,23-/m0/s1
InChIKey
WULANLUZKHNQDM-XKXWHVAQSA-N
Compound name
dimethyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.3272 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.33448 246.8
[M+Na]+ 664.31642 265.9
[M-H]- 640.31992 267.3
[M+NH4]+ 659.36102 269.7
[M+K]+ 680.29036 259.7
[M+H-H2O]+ 624.32446 253.1
[M+HCOO]- 686.32540 231.3
[M+CH3COO]- 700.34105 277.9
[M+Na-2H]- 662.30187 240.5
[M]+ 641.32665 242.5
[M]- 641.32775 242.5
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.