CID 5282037

Pikromycin

Structural Information

Molecular Formula
C28H47NO8
SMILES
CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O
InChI
InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1
InChIKey
UZQBOFAUUTZOQE-VSLWXVDYSA-N
Compound name
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

80
References

1594
Patents

525.33014 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.33742 224.0
[M+Na]+ 548.31936 228.6
[M-H]- 524.32286 229.1
[M+NH4]+ 543.36396 226.9
[M+K]+ 564.29330 230.2
[M+H-H2O]+ 508.32740 222.0
[M+HCOO]- 570.32834 231.3
[M+CH3COO]- 584.34399 251.2
[M+Na-2H]- 546.30481 214.8
[M]+ 525.32959 223.6
[M]- 525.33069 223.6
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