CID 23724965

Mirincamycin

Structural Information

Molecular Formula
C19H35ClN2O5S
SMILES
CCCCCC1C[C@H](NC1)C(=O)N[C@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)Cl
InChI
InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10-,11?,12+,13+,14+,15-,16-,17-,19-/m1/s1
InChIKey
UFFIWDQGZCWMIU-SRXGULELSA-N
Compound name
(2S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

0
Patents

438.19553 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20281 204.2
[M+Na]+ 461.18475 204.6
[M-H]- 437.18825 203.3
[M+NH4]+ 456.22935 211.3
[M+K]+ 477.15869 200.2
[M+H-H2O]+ 421.19279 199.1
[M+HCOO]- 483.19373 201.9
[M+CH3COO]- 497.20938 222.7
[M+Na-2H]- 459.17020 194.1
[M]+ 438.19498 202.9
[M]- 438.19608 202.9
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

No patent data available for this compound.