CID 135565326

Enviomycine

Structural Information

Molecular Formula
C25H43N13O10
SMILES
C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H]([C@@H](CCN)O)N)N
InChI
InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1
InChIKey
HPWIIERXAFODPP-GHBBWTPBSA-N
Compound name
(3R,4R)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

60
References

3413
Patents

685.32556 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33284 250.8
[M+Na]+ 708.31478 246.4
[M-H]- 684.31828 234.6
[M+NH4]+ 703.35938 244.6
[M+K]+ 724.28872 236.6
[M+H-H2O]+ 668.32282 221.5
[M+HCOO]- 730.32376 245.7
[M+CH3COO]- 744.33941 249.0
[M+Na-2H]- 706.30023 261.0
[M]+ 685.32501 252.5
[M]- 685.32611 252.5
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