CID 485302

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

Structural Information

Molecular Formula
C40H47N5O12
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C40H47N5O12/c1-23(2)20-31(39(54)55)43-35(50)29(18-19-33(48)49)42-38(53)34(26-14-16-28(17-15-26)57-40(56)27-12-8-5-9-13-27)45-37(52)32(22-46)44-36(51)30(41-24(3)47)21-25-10-6-4-7-11-25/h4-17,23,29-32,34,46H,18-22H2,1-3H3,(H,41,47)(H,42,53)(H,43,50)(H,44,51)(H,45,52)(H,48,49)(H,54,55)/t29-,30-,31-,32-,34-/m0/s1
InChIKey
JAILERSVXATNQJ-JOBLXHLTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

789.32214 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.32942 270.6
[M+Na]+ 812.31136 271.0
[M-H]- 788.31486 277.3
[M+NH4]+ 807.35596 274.1
[M+K]+ 828.28530 263.2
[M+H-H2O]+ 772.31940 247.0
[M+HCOO]- 834.32034 274.7
[M+CH3COO]- 848.33599 302.7
[M+Na-2H]- 810.29681 305.6
[M]+ 789.32159 312.5
[M]- 789.32269 312.5
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.