CID 512495

Nh2-glu-asp-val-val-megly-cys-oh

Structural Information

Molecular Formula
C25H42N6O11S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C25H42N6O11S/c1-11(2)19(29-22(38)14(8-18(35)36)28-21(37)13(26)6-7-17(33)34)23(39)30-20(12(3)4)24(40)31(5)9-16(32)27-15(10-43)25(41)42/h11-15,19-20,43H,6-10,26H2,1-5H3,(H,27,32)(H,28,37)(H,29,38)(H,30,39)(H,33,34)(H,35,36)(H,41,42)/t13-,14-,15-,19-,20-/m0/s1
InChIKey
PZFZWZKWEITWPB-QEFISFJRSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]-methylamino]-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

0
References

0
Patents

634.26324 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.27052 238.0
[M+Na]+ 657.25246 236.0
[M-H]- 633.25596 243.3
[M+NH4]+ 652.29706 241.0
[M+K]+ 673.22640 230.9
[M+H-H2O]+ 617.26050 219.8
[M+HCOO]- 679.26144 242.2
[M+CH3COO]- 693.27709 280.5
[M+Na-2H]- 655.23791 276.0
[M]+ 634.26269 278.2
[M]- 634.26379 278.2
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.