CID 198407

Deisovalerylblastmycin

Structural Information

Molecular Formula
C21H28N2O8
SMILES
CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)O
InChI
InChI=1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14-,16+,17+/m1/s1
InChIKey
RQVHZRRXZBBXMY-ZMNIPVBYSA-N
Compound name
N-[(2R,3S,6S,7R,8R)-8-butyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.18457 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19185 218.5
[M+Na]+ 459.17379 217.1
[M-H]- 435.17729 217.0
[M+NH4]+ 454.21839 217.1
[M+K]+ 475.14773 215.6
[M+H-H2O]+ 419.18183 208.1
[M+HCOO]- 481.18277 217.3
[M+CH3COO]- 495.19842 217.4
[M+Na-2H]- 457.15924 217.2
[M]+ 436.18402 217.0
[M]- 436.18512 217.0
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