CID 5493630

Ac-val-his-ala-gly-pro-apc-ala-nh2

Structural Information

Molecular Formula
C32H51N11O8
SMILES
C[C@@H](C(=O)N)NC(=O)C1(CCNCC1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C32H51N11O8/c1-17(2)25(40-20(5)44)30(50)41-22(13-21-14-35-16-37-21)28(48)38-19(4)27(47)36-15-24(45)43-12-6-7-23(43)29(49)42-32(8-10-34-11-9-32)31(51)39-18(3)26(33)46/h14,16-19,22-23,25,34H,6-13,15H2,1-5H3,(H2,33,46)(H,35,37)(H,36,47)(H,38,48)(H,39,51)(H,40,44)(H,41,50)(H,42,49)/t18-,19-,22-,23-,25-/m0/s1
InChIKey
AASJEKOSFSAOMV-DYJOPPPLSA-N
Compound name
4-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.3922 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.39948 250.6
[M+Na]+ 740.38142 247.4
[M-H]- 716.38492 249.0
[M+NH4]+ 735.42602 250.8
[M+K]+ 756.35536 247.7
[M+H-H2O]+ 700.38946 226.2
[M+HCOO]- 762.39040 251.5
[M+CH3COO]- 776.40605 254.5
[M+Na-2H]- 738.36687 272.8
[M]+ 717.39165 281.3
[M]- 717.39275 281.3
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.