CID 6481493

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

Structural Information

Molecular Formula
C30H51N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H]([C@H](C)CC)C(=O)OC)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C30H51N5O9/c1-9-12-20(25(37)27(39)31-15-22(36)33-24(19(7)10-2)29(41)43-8)32-26(38)21-13-11-14-35(21)28(40)23(18(5)6)34-30(42)44-16-17(3)4/h17-21,23-24H,9-16H2,1-8H3,(H,31,39)(H,32,38)(H,33,36)(H,34,42)/t19-,20?,21?,23+,24+/m1/s1
InChIKey
AQTCVTGNLCTTDJ-VCWABYTLSA-N
Compound name
methyl (2S,3R)-3-methyl-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.36865 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.37593 244.2
[M+Na]+ 648.35787 263.7
[M-H]- 624.36137 262.8
[M+NH4]+ 643.40247 265.6
[M+K]+ 664.33181 258.5
[M+H-H2O]+ 608.36591 250.2
[M+HCOO]- 670.36685 227.8
[M+CH3COO]- 684.38250 277.6
[M+Na-2H]- 646.34332 238.0
[M]+ 625.36810 238.9
[M]- 625.36920 238.9
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.