CID 3082051

Ornithokinin

Structural Information

Molecular Formula
C48H77N15O11
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/m1/s1
InChIKey
ASWVOLDXJJGVLP-JZFIHROJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

1039.5927 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.6000 315.8
[M+Na]+ 1062.5819 307.8
[M-H]- 1038.5854 319.2
[M+NH4]+ 1057.6265 315.6
[M+K]+ 1078.5559 316.6
[M+H-H2O]+ 1022.5900 288.4
[M+HCOO]- 1084.5909 314.1
[M+CH3COO]- 1098.6066 315.1
[M+Na-2H]- 1060.5674 348.3
[M]+ 1039.5922 346.8
[M]- 1039.5932 346.8
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

patents stripe