CID 487446

Ac-ile-val-ile-leu-asp-cys-nh2

Structural Information

Molecular Formula
C32H57N7O9S
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](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C32H57N7O9S/c1-10-17(7)25(34-19(9)40)32(48)38-24(16(5)6)30(46)39-26(18(8)11-2)31(47)36-20(12-15(3)4)28(44)35-21(13-23(41)42)29(45)37-22(14-49)27(33)43/h15-18,20-22,24-26,49H,10-14H2,1-9H3,(H2,33,43)(H,34,40)(H,35,44)(H,36,47)(H,37,45)(H,38,48)(H,39,46)(H,41,42)/t17-,18-,20-,21-,22-,24-,25-,26-/m0/s1
InChIKey
UWMKXMWNJZDZQW-ZKXSSTGESA-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]-4-methylpentanoyl]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

715.39386 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40114 261.2
[M+Na]+ 738.38308 259.5
[M-H]- 714.38658 268.2
[M+NH4]+ 733.42768 264.9
[M+K]+ 754.35702 253.5
[M+H-H2O]+ 698.39112 242.2
[M+HCOO]- 760.39206 265.5
[M+CH3COO]- 774.40771 300.8
[M+Na-2H]- 736.36853 302.6
[M]+ 715.39331 308.1
[M]- 715.39441 308.1
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.