CID 124934

Val-gly-val-ala-pro-gly

Structural Information

Molecular Formula
C22H38N6O7
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C22H38N6O7/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)/t13-,14-,17-,18-/m0/s1
InChIKey
RLCSROTYKMPBDL-USJZOSNVSA-N
Compound name
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

2061
Patents

498.2802 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28748 212.3
[M+Na]+ 521.26942 232.4
[M-H]- 497.27292 230.1
[M+NH4]+ 516.31402 224.9
[M+K]+ 537.24336 222.6
[M+H-H2O]+ 481.27746 211.0
[M+HCOO]- 543.27840 198.7
[M+CH3COO]- 557.29405 255.5
[M+Na-2H]- 519.25487 207.5
[M]+ 498.27965 201.0
[M]- 498.28075 201.0
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

patents stripe