CID 462147

(2-hydroxy-6-methyl-phenyl) 2-[(1s,2r,3r,4s,5s)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1s)-1-hydroxyethyl]-2-methyl-cyclopentyl]acetate

Structural Information

Molecular Formula
C28H38N4O8
SMILES
CC1=C(C(=CC=C1)O)OC(=O)C[C@@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O
InChI
InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)22(15)40-21(36)14-27(39)24(30-19-11-8-10-18(13-19)16(2)33)23(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,23-24,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,23-,24-,26-,27-,28-/m0/s1
InChIKey
JOCBSFBITWFOBF-AEMQURTFSA-N
Compound name
(2-hydroxy-6-methylphenyl) 2-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.269 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.27628 224.9
[M+Na]+ 581.25822 226.8
[M-H]- 557.26172 230.3
[M+NH4]+ 576.30282 233.4
[M+K]+ 597.23216 228.4
[M+H-H2O]+ 541.26626 220.3
[M+HCOO]- 603.26720 239.3
[M+CH3COO]- 617.28285 260.6
[M+Na-2H]- 579.24367 250.1
[M]+ 558.26845 226.0
[M]- 558.26955 226.0
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.