CID 465705

Cbz-tyr-val-sta-ile-phe-oh

Structural Information

Molecular Formula
C45H61N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)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/C45H61N5O10/c1-7-29(6)40(43(56)47-36(44(57)58)24-30-14-10-8-11-15-30)49-38(53)25-37(52)34(22-27(2)3)46-42(55)39(28(4)5)50-41(54)35(23-31-18-20-33(51)21-19-31)48-45(59)60-26-32-16-12-9-13-17-32/h8-21,27-29,34-37,39-40,51-52H,7,22-26H2,1-6H3,(H,46,55)(H,47,56)(H,48,59)(H,49,53)(H,50,54)(H,57,58)/t29-,34-,35-,36-,37-,39-,40-/m0/s1
InChIKey
NKHCYXNIMAVNDW-LUCBSZEESA-N
Compound name
(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-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.44183 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.44911 283.3
[M+Na]+ 854.43105 284.8
[M-H]- 830.43455 290.9
[M+NH4]+ 849.47565 287.5
[M+K]+ 870.40499 275.9
[M+H-H2O]+ 814.43909 259.4
[M+HCOO]- 876.44003 287.8
[M+CH3COO]- 890.45568 312.1
[M+Na-2H]- 852.41650 320.2
[M]+ 831.44128 329.9
[M]- 831.44238 329.9
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.