CID 3035824

Foroxymithine dihydrate

Structural Information

Molecular Formula
C22H37N7O11
SMILES
CC(=O)N[C@@H](CCCN(C=O)O)C(=O)NC(=O)[C@H](CO)N(CCC[C@H]1C(=O)N[C@@H](C(=O)N1)CCCN(C=O)O)O
InChI
InChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)21(36)26-22(37)18(11-30)29(40)10-4-7-17-20(35)24-16(19(34)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,35)(H,25,34)(H,26,36,37)/t15-,16+,17-,18-/m0/s1
InChIKey
RWNHCBQKHGNHJS-MHORFTMASA-N
Compound name
(2S)-2-acetamido-5-[formyl(hydroxy)amino]-N-[(2S)-2-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxypropanoyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

575.2551 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.26238 226.3
[M+Na]+ 598.24432 222.9
[M-H]- 574.24782 221.4
[M+NH4]+ 593.28892 225.2
[M+K]+ 614.21826 218.4
[M+H-H2O]+ 558.25236 207.3
[M+HCOO]- 620.25330 226.9
[M+CH3COO]- 634.26895 266.1
[M+Na-2H]- 596.22977 252.0
[M]+ 575.25455 242.8
[M]- 575.25565 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe