CID 487443

Ac-ile-val-ile-trp-asp-cys-nh2

Structural Information

Molecular Formula
C37H56N8O9S
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=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C37H56N8O9S/c1-8-19(5)30(40-21(7)46)37(54)44-29(18(3)4)35(52)45-31(20(6)9-2)36(53)42-25(14-22-16-39-24-13-11-10-12-23(22)24)33(50)41-26(15-28(47)48)34(51)43-27(17-55)32(38)49/h10-13,16,18-20,25-27,29-31,39,55H,8-9,14-15,17H2,1-7H3,(H2,38,49)(H,40,46)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)(H,47,48)/t19-,20-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKey
KCEJSOVFPADZMP-QXMQBZIDSA-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-(1H-indol-3-yl)propanoyl]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

788.3891 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.39638 275.6
[M+Na]+ 811.37832 275.7
[M-H]- 787.38182 282.6
[M+NH4]+ 806.42292 279.9
[M+K]+ 827.35226 272.0
[M+H-H2O]+ 771.38636 254.4
[M+HCOO]- 833.38730 280.0
[M+CH3COO]- 847.40295 310.0
[M+Na-2H]- 809.36377 310.5
[M]+ 788.38855 326.2
[M]- 788.38965 326.2
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.