CID 5289124

Pactamycin

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

203
References

968
Patents

558.269 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe