CID 487451

Ac-ile-val-ile-phe-asp-met-nh2

Structural Information

Molecular Formula
C37H59N7O9S
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](CCSC)C(=O)N)NC(=O)C
InChI
InChI=1S/C37H59N7O9S/c1-9-21(5)30(39-23(7)45)37(53)43-29(20(3)4)35(51)44-31(22(6)10-2)36(52)42-26(18-24-14-12-11-13-15-24)33(49)41-27(19-28(46)47)34(50)40-25(32(38)48)16-17-54-8/h11-15,20-22,25-27,29-31H,9-10,16-19H2,1-8H3,(H2,38,48)(H,39,45)(H,40,50)(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,46,47)/t21-,22-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKey
KIPLSPBVCWUJKL-QIIXXVGOSA-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-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.4095 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.41678 275.3
[M+Na]+ 800.39872 274.8
[M-H]- 776.40222 282.5
[M+NH4]+ 795.44332 279.3
[M+K]+ 816.37266 268.1
[M+H-H2O]+ 760.40676 254.6
[M+HCOO]- 822.40770 279.6
[M+CH3COO]- 836.42335 310.0
[M+Na-2H]- 798.38417 316.0
[M]+ 777.40895 324.5
[M]- 777.41005 324.5
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.