CID 485299

Ac-ile-ser-(pbzf)-glu-leu-oh

Structural Information

Molecular Formula
C37H49N5O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)C
InChI
InChI=1S/C37H49N5O12/c1-6-21(4)30(38-22(5)44)34(49)41-28(19-43)33(48)42-31(23-12-14-25(15-13-23)54-37(53)24-10-8-7-9-11-24)35(50)39-26(16-17-29(45)46)32(47)40-27(36(51)52)18-20(2)3/h7-15,20-21,26-28,30-31,43H,6,16-19H2,1-5H3,(H,38,44)(H,39,50)(H,40,47)(H,41,49)(H,42,48)(H,45,46)(H,51,52)/t21-,26-,27-,28-,30-,31-/m0/s1
InChIKey
INWXCNNSUFIBCW-PJWJIKPPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-(4-benzoyloxyphenyl)acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.33777 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.34505 264.6
[M+Na]+ 778.32699 263.5
[M-H]- 754.33049 271.0
[M+NH4]+ 773.37159 267.7
[M+K]+ 794.30093 256.2
[M+H-H2O]+ 738.33503 242.2
[M+HCOO]- 800.33597 268.4
[M+CH3COO]- 814.35162 298.7
[M+Na-2H]- 776.31244 300.5
[M]+ 755.33722 304.3
[M]- 755.33832 304.3
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.