CID 497065

Val-his-ala-gly-pro-ala-nh2

Structural Information

Molecular Formula
C27H45N9O6
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C27H45N9O6/c1-6-15(4)22(23(29)38)35-26(41)19-8-7-9-36(19)20(37)12-31-24(39)16(5)33-25(40)18(10-17-11-30-13-32-17)34-27(42)21(28)14(2)3/h11,13-16,18-19,21-22H,6-10,12,28H2,1-5H3,(H2,29,38)(H,30,32)(H,31,39)(H,33,40)(H,34,42)(H,35,41)/t15-,16-,18-,19-,21-,22-/m0/s1
InChIKey
XSWFRBPXBULOOT-AHFNSMAVSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.3493 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.35658 241.1
[M+Na]+ 614.33852 240.5
[M-H]- 590.34202 240.7
[M+NH4]+ 609.38312 242.7
[M+K]+ 630.31246 241.0
[M+H-H2O]+ 574.34656 219.1
[M+HCOO]- 636.34750 243.7
[M+CH3COO]- 650.36315 273.9
[M+Na-2H]- 612.32397 262.6
[M]+ 591.34875 274.9
[M]- 591.34985 274.9
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.