CID 45479588

2-deoxy-5-keto-dihydrostreptosyl-k252c

Structural Information

Molecular Formula
C26H21N3O5
SMILES
C[C@H]1[C@@](CC(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)(C(=O)O)O
InChI
InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t12-,18?,26-/m0/s1
InChIKey
QWJLBEPYDDXTGB-JXNZKRHSSA-N
Compound name
(2S,3S)-3-hydroxy-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

455.14813 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15541 200.9
[M+Na]+ 478.13735 212.4
[M-H]- 454.14085 208.4
[M+NH4]+ 473.18195 215.9
[M+K]+ 494.11129 206.3
[M+H-H2O]+ 438.14539 196.6
[M+HCOO]- 500.14633 212.0
[M+CH3COO]- 514.16198 210.1
[M+Na-2H]- 476.12280 197.6
[M]+ 455.14758 205.8
[M]- 455.14868 205.8
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.