CID 6320593

Nh2-tyr-ala-ala-ala-gln-trp-asp-phe-gly-cooh

Structural Information

Molecular Formula
C49H61N11O14
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C49H61N11O14/c1-25(54-43(68)26(2)56-45(70)33(50)19-29-13-15-31(61)16-14-29)42(67)55-27(3)44(69)57-35(17-18-39(51)62)47(72)59-37(21-30-23-52-34-12-8-7-11-32(30)34)48(73)60-38(22-40(63)64)49(74)58-36(46(71)53-24-41(65)66)20-28-9-5-4-6-10-28/h4-16,23,25-27,33,35-38,52,61H,17-22,24,50H2,1-3H3,(H2,51,62)(H,53,71)(H,54,68)(H,55,67)(H,56,70)(H,57,69)(H,58,74)(H,59,72)(H,60,73)(H,63,64)(H,65,66)/t25-,26-,27-,33-,35-,36-,37-,38-/m0/s1
InChIKey
FDAOMXVQOXZYAS-ZFUSKAPXSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1027.44 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.4473 314.2
[M+Na]+ 1050.4292 308.8
[M-H]- 1026.4327 322.2
[M+NH4]+ 1045.4738 316.0
[M+K]+ 1066.4032 309.5
[M+H-H2O]+ 1010.4373 286.9
[M+HCOO]- 1072.4382 314.9
[M+CH3COO]- 1086.4539 316.2
[M+Na-2H]- 1048.4147 352.4
[M]+ 1027.4395 353.6
[M]- 1027.4405 353.6
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.