CID 456181

Trp-lys-tyr-met-val-d-met

Structural Information

Molecular Formula
C41H60N8O8S2
SMILES
CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
InChI
InChI=1S/C41H60N8O8S2/c1-24(2)35(40(55)47-33(41(56)57)17-20-59-4)49-38(53)32(16-19-58-3)46-39(54)34(21-25-12-14-27(50)15-13-25)48-37(52)31(11-7-8-18-42)45-36(51)29(43)22-26-23-44-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,44,50H,7-8,11,16-22,42-43H2,1-4H3,(H,45,51)(H,46,54)(H,47,55)(H,48,52)(H,49,53)(H,56,57)/t29-,31-,32-,33+,34-,35-/m0/s1
InChIKey
VQBTUIJFUPRJOH-RSQZODEZSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

103
References

79
Patents

856.3976 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.40488 291.7
[M+Na]+ 879.38682 296.3
[M-H]- 855.39032 297.4
[M+NH4]+ 874.43142 297.1
[M+K]+ 895.36076 292.4
[M+H-H2O]+ 839.39486 271.3
[M+HCOO]- 901.39580 296.9
[M+CH3COO]- 915.41145 298.9
[M+Na-2H]- 877.37227 324.2
[M]+ 856.39705 344.9
[M]- 856.39815 344.9
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

patents stripe