CID 487440

Ac-ile-val-ile-phe-asp-cys-nh2

Structural Information

Molecular Formula
C35H55N7O9S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C35H55N7O9S/c1-8-19(5)28(37-21(7)43)35(51)41-27(18(3)4)33(49)42-29(20(6)9-2)34(50)39-23(15-22-13-11-10-12-14-22)31(47)38-24(16-26(44)45)32(48)40-25(17-52)30(36)46/h10-14,18-20,23-25,27-29,52H,8-9,15-17H2,1-7H3,(H2,36,46)(H,37,43)(H,38,47)(H,39,50)(H,40,48)(H,41,51)(H,42,49)(H,44,45)/t19-,20-,23-,24-,25-,27-,28-,29-/m0/s1
InChIKey
FVRXWVPYHPYQCF-ZDRJRXFDSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.3782 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.38548 269.9
[M+Na]+ 772.36742 269.5
[M-H]- 748.37092 277.2
[M+NH4]+ 767.41202 274.1
[M+K]+ 788.34136 263.0
[M+H-H2O]+ 732.37546 249.4
[M+HCOO]- 794.37640 274.4
[M+CH3COO]- 808.39205 305.3
[M+Na-2H]- 770.35287 310.6
[M]+ 749.37765 319.3
[M]- 749.37875 319.3
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.