CID 514220

Peptide c8 (w773a)

Structural Information

Molecular Formula
C47H62N10O13
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](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C47H62N10O13/c1-6-24(4)40(47(69)70)57-45(67)34(18-27-21-50-32-14-10-8-12-29(27)32)53-36(58)22-51-46(68)39(23(2)3)56-41(63)25(5)52-44(66)35(19-38(61)62)55-43(65)33(15-16-37(59)60)54-42(64)30(48)17-26-20-49-31-13-9-7-11-28(26)31/h7-14,20-21,23-25,30,33-35,39-40,49-50H,6,15-19,22,48H2,1-5H3,(H,51,68)(H,52,66)(H,53,58)(H,54,64)(H,55,65)(H,56,63)(H,57,67)(H,59,60)(H,61,62)(H,69,70)/t24-,25-,30-,33-,34-,35-,39-,40-/m0/s1
InChIKey
PRHZCNQDOSDREI-TZKPBTTKSA-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]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

974.44977 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.45705 304.5
[M+Na]+ 997.43899 300.6
[M-H]- 973.44249 311.7
[M+NH4]+ 992.48359 306.9
[M+K]+ 1013.4129 302.0
[M+H-H2O]+ 957.44703 278.7
[M+HCOO]- 1019.4480 306.1
[M+CH3COO]- 1033.4636 307.6
[M+Na-2H]- 995.42444 334.8
[M]+ 974.44922 347.0
[M]- 974.45032 347.0
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.