CID 476895

Leucyl-nikkomycin x

Structural Information

Molecular Formula
C26H36N6O11
SMILES
C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C26H36N6O11/c1-10(2)6-14(27)22(38)30-16(11(3)18(35)15-5-4-13(34)7-28-15)23(39)31-17(25(40)41)21-19(36)20(37)24(43-21)32-8-12(9-33)29-26(32)42/h4-5,7-11,14,16-21,24,34-37H,6,27H2,1-3H3,(H,29,42)(H,30,38)(H,31,39)(H,40,41)/t11-,14-,16-,17-,18-,19-,20+,21+,24+/m0/s1
InChIKey
XELDCAPRGGUHHA-YWEDFHBISA-N
Compound name
(2S)-2-[[(2S,3S,4S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.2442 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.25148 236.6
[M+Na]+ 631.23342 236.8
[M-H]- 607.23692 235.5
[M+NH4]+ 626.27802 237.8
[M+K]+ 647.20736 236.9
[M+H-H2O]+ 591.24146 217.7
[M+HCOO]- 653.24240 239.1
[M+CH3COO]- 667.25805 242.8
[M+Na-2H]- 629.21887 252.3
[M]+ 608.24365 260.1
[M]- 608.24475 260.1
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.