CID 492296

Ac-glu-asp-val-val-abu-cys-oh

Structural Information

Molecular Formula
C28H46N6O12S
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C28H46N6O12S/c1-7-15(23(40)32-18(11-47)28(45)46)30-26(43)21(12(2)3)34-27(44)22(13(4)5)33-25(42)17(10-20(38)39)31-24(41)16(29-14(6)35)8-9-19(36)37/h12-13,15-18,21-22,47H,7-11H2,1-6H3,(H,29,35)(H,30,43)(H,31,41)(H,32,40)(H,33,42)(H,34,44)(H,36,37)(H,38,39)(H,45,46)/t15-,16-,17-,18-,21-,22-/m0/s1
InChIKey
LDHZMTHUXSWDED-CSOYKPOESA-N
Compound name
(4S)-4-acetamido-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]amino]-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

1
References

0
Patents

690.2894 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.29668 245.5
[M+Na]+ 713.27862 242.5
[M-H]- 689.28212 251.5
[M+NH4]+ 708.32322 248.3
[M+K]+ 729.25256 237.3
[M+H-H2O]+ 673.28666 226.8
[M+HCOO]- 735.28760 249.3
[M+CH3COO]- 749.30325 288.3
[M+Na-2H]- 711.26407 284.2
[M]+ 690.28885 285.0
[M]- 690.28995 285.0
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.