CID 118797976

Alpha-casein exorphin (90-95)

Structural Information

Molecular Formula
C38H57N9O9
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C38H57N9O9/c1-21(2)16-28(46-36(54)30(19-24-9-13-26(49)14-10-24)45-33(51)27(39)6-5-15-42-38(40)41)34(52)43-20-32(50)44-29(18-23-7-11-25(48)12-8-23)35(53)47-31(37(55)56)17-22(3)4/h7-14,21-22,27-31,48-49H,5-6,15-20,39H2,1-4H3,(H,43,52)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H,55,56)(H4,40,41,42)/t27-,28-,29-,30-,31?/m0/s1
InChIKey
KWLNZVXBGCEDOO-FGHIVKBXSA-N
Compound name
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

783.4279 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.43518 278.9
[M+Na]+ 806.41712 277.0
[M-H]- 782.42062 283.6
[M+NH4]+ 801.46172 281.7
[M+K]+ 822.39106 275.2
[M+H-H2O]+ 766.42516 256.2
[M+HCOO]- 828.42610 281.8
[M+CH3COO]- 842.44175 284.2
[M+Na-2H]- 804.40257 320.6
[M]+ 783.42735 320.8
[M]- 783.42845 320.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.