CID 487448

H-ile-val-ile-phe-asp-nh2

Structural Information

Molecular Formula
C30H48N6O7
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)N
InChI
InChI=1S/C30H48N6O7/c1-7-17(5)23(31)28(41)35-24(16(3)4)29(42)36-25(18(6)8-2)30(43)34-21(14-19-12-10-9-11-13-19)27(40)33-20(26(32)39)15-22(37)38/h9-13,16-18,20-21,23-25H,7-8,14-15,31H2,1-6H3,(H2,32,39)(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,37,38)/t17-,18-,20-,21-,23-,24-,25-/m0/s1
InChIKey
QUOHDDWWHPCZKT-ASFABJLLSA-N
Compound name
(3S)-4-amino-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.35846 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36574 214.6
[M+Na]+ 627.34768 233.7
[M-H]- 603.35118 233.8
[M+NH4]+ 622.39228 228.2
[M+K]+ 643.32162 227.7
[M+H-H2O]+ 587.35572 216.9
[M+HCOO]- 649.35666 189.6
[M+CH3COO]- 663.37231 281.1
[M+Na-2H]- 625.33313 283.5
[M]+ 604.35791 200.9
[M]- 604.35901 200.9
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.