CID 5479178

Lys-ala-arg-val-leu-nph-glu-ala-met

Structural Information

Molecular Formula
C48H80N14O14S
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C48H80N14O14S/c1-25(2)23-35(60-46(72)38(26(3)4)61-43(69)32(12-10-21-53-48(51)52)56-39(65)27(5)54-41(67)31(50)11-8-9-20-49)44(70)59-36(24-29-13-15-30(16-14-29)62(75)76)45(71)57-33(17-18-37(63)64)42(68)55-28(6)40(66)58-34(47(73)74)19-22-77-7/h13-16,25-28,31-36,38H,8-12,17-24,49-50H2,1-7H3,(H,54,67)(H,55,68)(H,56,65)(H,57,71)(H,58,66)(H,59,70)(H,60,72)(H,61,69)(H,63,64)(H,73,74)(H4,51,52,53)/t27-,28-,31-,32-,33-,34-,35-,36-,38-/m0/s1
InChIKey
ZBAXRTZXEVTICL-TZFMNWTISA-N
Compound name
(4S)-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1108.57 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.5773 323.9
[M+Na]+ 1131.5592 314.3
[M-H]- 1107.5627 333.0
[M+NH4]+ 1126.6038 325.1
[M+K]+ 1147.5332 315.6
[M+H-H2O]+ 1091.5673 300.9
[M+HCOO]- 1153.5682 323.6
[M+CH3COO]- 1167.5839 324.4
[M+Na-2H]- 1129.5447 378.3
[M]+ 1108.5695 364.7
[M]- 1108.5705 364.7
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.