CID 512497

Nh2-glu-asp-val-meval-abu-cys-oh

Structural Information

Molecular Formula
C27H46N6O11S
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C27H46N6O11S/c1-7-15(23(39)31-17(11-45)27(43)44)29-25(41)21(13(4)5)33(6)26(42)20(12(2)3)32-24(40)16(10-19(36)37)30-22(38)14(28)8-9-18(34)35/h12-17,20-21,45H,7-11,28H2,1-6H3,(H,29,41)(H,30,38)(H,31,39)(H,32,40)(H,34,35)(H,36,37)(H,43,44)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKey
SVMGSJRLHXSRIA-KZVLABISSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.29456 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.30184 243.8
[M+Na]+ 685.28378 241.7
[M-H]- 661.28728 249.9
[M+NH4]+ 680.32838 247.0
[M+K]+ 701.25772 236.2
[M+H-H2O]+ 645.29182 225.4
[M+HCOO]- 707.29276 248.1
[M+CH3COO]- 721.30841 286.2
[M+Na-2H]- 683.26923 282.7
[M]+ 662.29401 285.7
[M]- 662.29511 285.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.