CID 512492

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

Structural Information

Molecular Formula
C25H42N6O11S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C25H42N6O11S2/c1-10(2)18(23(39)28-14(8-43)22(38)29-15(9-44)25(41)42)31-24(40)19(11(3)4)30-21(37)13(5-6-16(32)33)27-20(36)12(26)7-17(34)35/h10-15,18-19,43-44H,5-9,26H2,1-4H3,(H,27,36)(H,28,39)(H,29,38)(H,30,37)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t12-,13-,14-,15-,18-,19-/m0/s1
InChIKey
VBPBYYKBPMXLQG-VRBUCKFRSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.2353 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.24258 238.9
[M+Na]+ 689.22452 238.5
[M-H]- 665.22802 244.7
[M+NH4]+ 684.26912 242.7
[M+K]+ 705.19846 233.3
[M+H-H2O]+ 649.23256 222.0
[M+HCOO]- 711.23350 243.9
[M+CH3COO]- 725.24915 281.2
[M+Na-2H]- 687.20997 277.1
[M]+ 666.23475 282.8
[M]- 666.23585 282.8
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.