CID 9938235

Val-pro-asp-pro-arg

Structural Information

Molecular Formula
C25H42N8O8
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C25H42N8O8/c1-13(2)19(26)23(39)33-11-5-8-17(33)21(37)31-15(12-18(34)35)22(38)32-10-4-7-16(32)20(36)30-14(24(40)41)6-3-9-29-25(27)28/h13-17,19H,3-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,34,35)(H,40,41)(H4,27,28,29)/t14-,15-,16-,17-,19-/m0/s1
InChIKey
KONFXBWESLMOCK-WSRJKRBPSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

114
Patents

582.31256 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.319836 234.9
[M+Na]+ 605.301778 232.8
[M-H]- 581.305284 234.5
[M+NH4]+ 600.346383 236.0
[M+K]+ 621.275718 236.3
[M+H-H2O]+ 565.309820 213.8
[M+HCOO]- 627.310761 237.1
[M+CH3COO]- 641.326411 271.5
[M+Na-2H]- 603.287226 258.3
[M]+ 582.31201142 262.4
[M]- 582.31310858 262.4
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

patents stripe