CID 3078465

L-proline, 1-(1-(n-(n-l-valyl-l-histidyl)-l-leucyl)-l-prolyl)-

Structural Information

Molecular Formula
C27H43N7O6
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C27H43N7O6/c1-15(2)11-19(25(37)33-9-5-7-20(33)26(38)34-10-6-8-21(34)27(39)40)32-23(35)18(12-17-13-29-14-30-17)31-24(36)22(28)16(3)4/h13-16,18-22H,5-12,28H2,1-4H3,(H,29,30)(H,31,36)(H,32,35)(H,39,40)/t18-,19-,20-,21-,22-/m0/s1
InChIKey
IUHQCDZLRCFCJM-YFNVTMOMSA-N
Compound name
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.32745 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.33473 228.0
[M+Na]+ 584.31667 221.0
[M-H]- 560.32017 230.0
[M+NH4]+ 579.36127 228.4
[M+K]+ 600.29061 223.1
[M+H-H2O]+ 544.32471 219.5
[M+HCOO]- 606.32565 233.6
[M+CH3COO]- 620.34130 256.5
[M+Na-2H]- 582.30212 212.9
[M]+ 561.32690 221.6
[M]- 561.32800 221.6
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

No patent data available for this compound.