CID 512493

Nh2-glu-asp-val-val-gly-cys-oh

Structural Information

Molecular Formula
C24H40N6O11S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=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/C24H40N6O11S/c1-10(2)18(22(38)26-8-15(31)27-14(9-42)24(40)41)30-23(39)19(11(3)4)29-21(37)13(7-17(34)35)28-20(36)12(25)5-6-16(32)33/h10-14,18-19,42H,5-9,25H2,1-4H3,(H,26,38)(H,27,31)(H,28,36)(H,29,37)(H,30,39)(H,32,33)(H,34,35)(H,40,41)/t12-,13-,14-,18-,19-/m0/s1
InChIKey
HBSSNBUYVAYXPO-JELDOXETSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]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

0
References

0
Patents

620.24756 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.25484 234.4
[M+Na]+ 643.23678 232.3
[M-H]- 619.24028 238.7
[M+NH4]+ 638.28138 237.1
[M+K]+ 659.21072 228.3
[M+H-H2O]+ 603.24482 216.3
[M+HCOO]- 665.24576 238.4
[M+CH3COO]- 679.26141 275.8
[M+Na-2H]- 641.22223 271.6
[M]+ 620.24701 272.2
[M]- 620.24811 272.2
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.