CID 5496330

Peptide c8 (d772a)

Structural Information

Molecular Formula
C54H67N11O11
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](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C54H67N11O11/c1-6-29(4)47(54(75)76)65-51(72)42(22-32-25-57-39-17-11-8-14-35(32)39)61-44(66)27-59-53(74)46(28(2)3)64-52(73)43(23-33-26-58-40-18-12-9-15-36(33)40)63-48(69)30(5)60-50(71)41(19-20-45(67)68)62-49(70)37(55)21-31-24-56-38-16-10-7-13-34(31)38/h7-18,24-26,28-30,37,41-43,46-47,56-58H,6,19-23,27,55H2,1-5H3,(H,59,74)(H,60,71)(H,61,66)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H,67,68)(H,75,76)/t29-,30-,37-,41-,42-,43-,46-,47-/m0/s1
InChIKey
SSLAYBLDAAXLKF-LAAZCLLOSA-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]propanoyl]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

1045.5022 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5095 311.4
[M+Na]+ 1068.4914 311.5
[M-H]- 1044.4949 318.8
[M+NH4]+ 1063.5360 315.3
[M+K]+ 1084.4654 313.7
[M+H-H2O]+ 1028.4995 285.3
[M+HCOO]- 1090.5004 314.2
[M+CH3COO]- 1104.5161 315.4
[M+Na-2H]- 1066.4769 336.7
[M]+ 1045.5017 361.2
[M]- 1045.5027 361.2
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.