CID 465691

Cbz-tyr-val-sta-ala-sta-ome

Structural Information

Molecular Formula
C42H63N5O11
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OC)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C42H63N5O11/c1-24(2)18-31(34(49)21-36(51)43-27(7)39(53)44-32(19-25(3)4)35(50)22-37(52)57-8)45-41(55)38(26(5)6)47-40(54)33(20-28-14-16-30(48)17-15-28)46-42(56)58-23-29-12-10-9-11-13-29/h9-17,24-27,31-35,38,48-50H,18-23H2,1-8H3,(H,43,51)(H,44,53)(H,45,55)(H,46,56)(H,47,54)/t27-,31-,32-,33-,34-,35-,38-/m0/s1
InChIKey
UHKQQGQTVTZNSN-VGXZEHLRSA-N
Compound name
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

813.4524 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45968 279.5
[M+Na]+ 836.44162 279.1
[M-H]- 812.44512 286.7
[M+NH4]+ 831.48622 283.0
[M+K]+ 852.41556 270.7
[M+H-H2O]+ 796.44966 256.7
[M+HCOO]- 858.45060 283.4
[M+CH3COO]- 872.46625 309.7
[M+Na-2H]- 834.42707 317.0
[M]+ 813.45185 322.4
[M]- 813.45295 322.4
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.