CID 50986109

(3as)-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

3
References

72
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 232.3
[M+Na]+ 572.18912 238.4
[M-H]- 548.19262 238.4
[M+NH4]+ 567.23372 236.7
[M+K]+ 588.16306 236.9
[M+H-H2O]+ 532.19716 223.8
[M+HCOO]- 594.19810 233.6
[M+CH3COO]- 608.21375 257.2
[M+Na-2H]- 570.17457 226.2
[M]+ 549.19935 235.5
[M]- 549.20045 235.5
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.