CID 15954057

Lys-ala-arg-leu-nle-nph-glu-ala-nle-nh2

Structural Information

Molecular Formula
C50H85N15O13
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C50H85N15O13/c1-7-9-15-34(41(53)68)59-42(69)30(6)58-45(72)37(22-23-40(66)67)62-49(76)39(27-31-18-20-32(21-19-31)65(77)78)64-46(73)35(16-10-8-2)61-48(75)38(26-28(3)4)63-47(74)36(17-13-25-56-50(54)55)60-43(70)29(5)57-44(71)33(52)14-11-12-24-51/h18-21,28-30,33-39H,7-17,22-27,51-52H2,1-6H3,(H2,53,68)(H,57,71)(H,58,72)(H,59,69)(H,60,70)(H,61,75)(H,62,76)(H,63,74)(H,64,73)(H,66,67)(H4,54,55,56)/t29-,30-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
WPCRAEAMGAHVKC-AKTJGQIYSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]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]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1103.6451 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.6524 316.3
[M+Na]+ 1126.6343 305.2
[M-H]- 1102.6378 323.8
[M+NH4]+ 1121.6789 316.5
[M+K]+ 1142.6083 308.2
[M+H-H2O]+ 1086.6424 292.6
[M+HCOO]- 1148.6433 315.2
[M+CH3COO]- 1162.6590 316.1
[M+Na-2H]- 1124.6198 371.6
[M]+ 1103.6446 351.5
[M]- 1103.6456 351.5
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.