CID 514218

Peptide c8 (e771a)

Structural Information

Molecular Formula
C53H65N11O11
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C53H65N11O11/c1-6-28(4)46(53(74)75)64-50(71)40(20-31-24-56-38-17-11-8-14-34(31)38)60-43(65)26-58-52(73)45(27(2)3)63-51(72)41(21-32-25-57-39-18-12-9-15-35(32)39)62-49(70)42(22-44(66)67)61-47(68)29(5)59-48(69)36(54)19-30-23-55-37-16-10-7-13-33(30)37/h7-18,23-25,27-29,36,40-42,45-46,55-57H,6,19-22,26,54H2,1-5H3,(H,58,73)(H,59,69)(H,60,65)(H,61,68)(H,62,70)(H,63,72)(H,64,71)(H,66,67)(H,74,75)/t28-,29-,36-,40-,41-,42-,45-,46-/m0/s1
InChIKey
KQYXAKKGSDSCJZ-KQSDCGSZSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1031.4865 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.4938 308.9
[M+Na]+ 1054.4757 309.0
[M-H]- 1030.4792 316.3
[M+NH4]+ 1049.5203 312.8
[M+K]+ 1070.4497 311.3
[M+H-H2O]+ 1014.4838 282.9
[M+HCOO]- 1076.4847 311.8
[M+CH3COO]- 1090.5004 313.0
[M+Na-2H]- 1052.4612 334.1
[M]+ 1031.4860 358.8
[M]- 1031.4870 358.8
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.