CID 5496331

Peptide c8 (v774a)

Structural Information

Molecular Formula
C53H63N11O13
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)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C53H63N11O13/c1-4-27(2)46(53(76)77)64-52(75)40(20-30-24-56-37-15-9-6-12-33(30)37)60-43(65)26-58-47(70)28(3)59-50(73)41(21-31-25-57-38-16-10-7-13-34(31)38)62-51(74)42(22-45(68)69)63-49(72)39(17-18-44(66)67)61-48(71)35(54)19-29-23-55-36-14-8-5-11-32(29)36/h5-16,23-25,27-28,35,39-42,46,55-57H,4,17-22,26,54H2,1-3H3,(H,58,70)(H,59,73)(H,60,65)(H,61,71)(H,62,74)(H,63,72)(H,64,75)(H,66,67)(H,68,69)(H,76,77)/t27-,28-,35-,39-,40-,41-,42-,46-/m0/s1
InChIKey
BXSIXDNBTZSQAI-KIAPDRNNSA-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]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]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

1061.4607 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.4680 311.2
[M+Na]+ 1084.4499 309.9
[M-H]- 1060.4534 318.2
[M+NH4]+ 1079.4945 314.4
[M+K]+ 1100.4239 313.0
[M+H-H2O]+ 1044.4580 284.8
[M+HCOO]- 1106.4589 313.2
[M+CH3COO]- 1120.4746 314.4
[M+Na-2H]- 1082.4354 335.7
[M]+ 1061.4602 356.5
[M]- 1061.4612 356.5
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.