CID 465702

Ac-trp-val-sta-val-val-obz

Structural Information

Molecular Formula
C43H62N6O8
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCC1=CC=CC=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C43H62N6O8/c1-24(2)19-33(46-41(54)38(26(5)6)48-40(53)34(45-28(9)50)20-30-22-44-32-18-14-13-17-31(30)32)35(51)21-36(52)47-37(25(3)4)42(55)49-39(27(7)8)43(56)57-23-29-15-11-10-12-16-29/h10-18,22,24-27,33-35,37-39,44,51H,19-21,23H2,1-9H3,(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H,49,55)/t33-,34-,35-,37-,38-,39-/m0/s1
InChIKey
ZTKWPMXZEHSOOO-NCDLOLNQSA-N
Compound name
benzyl (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.4629 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.47018 275.1
[M+Na]+ 813.45212 277.0
[M-H]- 789.45562 282.5
[M+NH4]+ 808.49672 279.7
[M+K]+ 829.42606 270.4
[M+H-H2O]+ 773.46016 252.1
[M+HCOO]- 835.46110 280.0
[M+CH3COO]- 849.47675 308.1
[M+Na-2H]- 811.43757 307.0
[M]+ 790.46235 324.7
[M]- 790.46345 324.7
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.