CID 50986109

Jadomycin b

Structural Information

Molecular Formula
C30H31NO9
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O
InChI
InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1
InChIKey
BSBSCJRAEMDCHC-FTERDKBNSA-N
Compound name
(3S,6S)-3-[(2S)-butan-2-yl]-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

74
Patents

549.1999 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.20718 232.4
[M+Na]+ 572.18912 243.7
[M+NH4]+ 567.23372 236.4
[M+K]+ 588.16306 241.6
[M-H]- 548.19262 236.6
[M+Na-2H]- 570.17457 227.4
[M]+ 549.19935 235.0
[M]- 549.20045 235.0
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