CID 465704

Cbz-tyr-val-sta-ile-phe-ome

Structural Information

Molecular Formula
C46H63N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C46H63N5O10/c1-8-30(6)41(44(57)48-37(45(58)60-7)25-31-15-11-9-12-16-31)50-39(54)26-38(53)35(23-28(2)3)47-43(56)40(29(4)5)51-42(55)36(24-32-19-21-34(52)22-20-32)49-46(59)61-27-33-17-13-10-14-18-33/h9-22,28-30,35-38,40-41,52-53H,8,23-27H2,1-7H3,(H,47,56)(H,48,57)(H,49,59)(H,50,54)(H,51,55)/t30-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKey
KDAQFRKYCKCCFO-MKOTXXGASA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

845.4575 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.46478 286.8
[M+Na]+ 868.44672 288.5
[M-H]- 844.45022 294.6
[M+NH4]+ 863.49132 291.1
[M+K]+ 884.42066 278.8
[M+H-H2O]+ 828.45476 262.9
[M+HCOO]- 890.45570 291.4
[M+CH3COO]- 904.47135 315.3
[M+Na-2H]- 866.43217 323.6
[M]+ 845.45695 333.9
[M]- 845.45805 333.9
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.