CID 474468

Qua-thr-ile-nle.psi.[coch2]-(d or l)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C51H69N11O9
SMILES
CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C51H69N11O9/c1-5-7-16-37(58-49(70)43(29(3)6-2)61-50(71)44(30(4)63)62-48(69)39-22-21-33-14-10-11-17-36(33)57-39)41(64)28-35(27-31-19-20-32-13-8-9-15-34(32)26-31)46(67)60-40(23-24-42(52)65)47(68)59-38(45(53)66)18-12-25-56-51(54)55/h8-11,13-15,17,19-22,26,29-30,35,37-38,40,43-44,63H,5-7,12,16,18,23-25,27-28H2,1-4H3,(H2,52,65)(H2,53,66)(H,58,70)(H,59,68)(H,60,67)(H,61,71)(H,62,69)(H4,54,55,56)/t29-,30+,35?,37-,38-,40-,43-,44-/m0/s1
InChIKey
RSMHSCCKHYLKDQ-BWEDHXIDSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

979.52795 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.53523 307.1
[M+Na]+ 1002.5172 304.9
[M-H]- 978.52067 313.0
[M+NH4]+ 997.56177 310.1
[M+K]+ 1018.4911 301.1
[M+H-H2O]+ 962.52521 282.1
[M+HCOO]- 1024.5262 309.4
[M+CH3COO]- 1038.5418 310.9
[M+Na-2H]- 1000.5026 348.6
[M]+ 979.52740 356.3
[M]- 979.52850 356.3
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.