CID 5480808

Cbz-tyr-val-(tyr)sta-ala-sta-ome

Structural Information

Molecular Formula
C45H61N5O12
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)OC)O)NC(=O)C[C@@H]([C@H](CC1=CC=C(C=C1)O)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/C45H61N5O12/c1-26(2)20-34(38(54)24-40(56)61-6)47-42(57)28(5)46-39(55)23-37(53)35(21-29-12-16-32(51)17-13-29)48-44(59)41(27(3)4)50-43(58)36(22-30-14-18-33(52)19-15-30)49-45(60)62-25-31-10-8-7-9-11-31/h7-19,26-28,34-38,41,51-54H,20-25H2,1-6H3,(H,46,55)(H,47,57)(H,48,59)(H,49,60)(H,50,58)/t28-,34?,35-,36-,37-,38-,41-/m0/s1
InChIKey
TYCRLOOVFOQWTA-VMDKVOEYSA-N
Compound name
methyl (3S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-5-(4-hydroxyphenyl)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

863.4317 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.43898 287.3
[M+Na]+ 886.42092 287.8
[M-H]- 862.42442 294.8
[M+NH4]+ 881.46552 291.0
[M+K]+ 902.39486 279.4
[M+H-H2O]+ 846.42896 263.4
[M+HCOO]- 908.42990 291.2
[M+CH3COO]- 922.44555 315.7
[M+Na-2H]- 884.40637 324.1
[M]+ 863.43115 330.4
[M]- 863.43225 330.4
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.