CID 15954058

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

Structural Information

Molecular Formula
C47H79N15O13
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](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C47H79N15O13/c1-6-8-14-32(38(50)65)57-39(66)27(4)56-44(71)35(21-22-37(63)64)60-46(73)36(25-29-17-19-30(20-18-29)62(74)75)61-45(72)33(15-9-7-2)58-41(68)28(5)55-43(70)34(16-12-24-53-47(51)52)59-40(67)26(3)54-42(69)31(49)13-10-11-23-48/h17-20,26-28,31-36H,6-16,21-25,48-49H2,1-5H3,(H2,50,65)(H,54,69)(H,55,70)(H,56,71)(H,57,66)(H,58,68)(H,59,67)(H,60,73)(H,61,72)(H,63,64)(H4,51,52,53)/t26-,27-,28-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
DJWZYQPZHSQPLQ-WNPFUOJYSA-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]propanoyl]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

1061.5981 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.6054 307.4
[M+Na]+ 1084.5873 296.5
[M-H]- 1060.5908 314.4
[M+NH4]+ 1079.6319 307.7
[M+K]+ 1100.5613 300.1
[M+H-H2O]+ 1044.5954 284.1
[M+HCOO]- 1106.5963 306.6
[M+CH3COO]- 1120.6120 307.7
[M+Na-2H]- 1082.5728 362.6
[M]+ 1061.5976 342.8
[M]- 1061.5986 342.8
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.