CID 482171

Ns 2/3 cleavage site-derived peptide 4

Structural Information

Molecular Formula
C52H84N14O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CN
InChI
InChI=1S/C52H84N14O12/c1-10-28(6)41(48(74)65-42(31(9)67)49(75)59-30(8)51(77)78)64-47(73)39-18-14-20-66(39)50(76)29(7)58-44(70)36(21-26(2)3)63-45(71)37(22-27(4)5)62-43(69)35(17-13-19-56-52(54)55)61-46(72)38(60-40(68)24-53)23-32-25-57-34-16-12-11-15-33(32)34/h11-12,15-16,25-31,35-39,41-42,57,67H,10,13-14,17-24,53H2,1-9H3,(H,58,70)(H,59,75)(H,60,68)(H,61,72)(H,62,69)(H,63,71)(H,64,73)(H,65,74)(H,77,78)(H4,54,55,56)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,41-,42-/m0/s1
InChIKey
ROUADUWGRIPDJB-LLNSIQSASA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1096.6393 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.6466 338.3
[M+Na]+ 1119.6285 329.0
[M-H]- 1095.6320 345.4
[M+NH4]+ 1114.6731 338.5
[M+K]+ 1135.6025 333.1
[M+H-H2O]+ 1079.6366 310.8
[M+HCOO]- 1141.6375 336.5
[M+CH3COO]- 1155.6532 337.0
[M+Na-2H]- 1117.6140 375.8
[M]+ 1096.6388 373.5
[M]- 1096.6398 373.5
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.