CID 482179

Ns4a-derived peptide 74

Structural Information

Molecular Formula
C43H81N15O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C43H81N15O11/c1-8-24(5)33(58-40(67)34(25(6)9-2)57-37(64)27(52-26(7)60)15-12-18-49-42(45)46)39(66)55-30(20-23(3)4)38(65)56-31(22-59)35(62)51-21-32(61)53-28(16-13-19-50-43(47)48)36(63)54-29(41(68)69)14-10-11-17-44/h23-25,27-31,33-34,59H,8-22,44H2,1-7H3,(H,51,62)(H,52,60)(H,53,61)(H,54,63)(H,55,66)(H,56,65)(H,57,64)(H,58,67)(H,68,69)(H4,45,46,49)(H4,47,48,50)/t24-,25-,27-,28-,29-,30-,31-,33-,34-/m0/s1
InChIKey
HPHFOPDUXFPVRE-OALNSFTHSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

983.624 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.63128 305.2
[M+Na]+ 1006.6132 293.5
[M-H]- 982.61672 310.0
[M+NH4]+ 1001.6578 304.1
[M+K]+ 1022.5872 297.3
[M+H-H2O]+ 966.62126 281.6
[M+HCOO]- 1028.6222 303.1
[M+CH3COO]- 1042.6379 304.3
[M+Na-2H]- 1004.5987 353.3
[M]+ 983.62345 331.9
[M]- 983.62455 331.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.