CID 152687

Baumycin c2

Structural Information

Molecular Formula
C28H31NO11
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)NC=O)O
InChI
InChI=1S/C28H31NO11/c1-11-23(32)15(29-10-30)7-18(39-11)40-17-9-28(37,12(2)31)8-14-20(17)27(36)22-21(25(14)34)24(33)13-5-4-6-16(38-3)19(13)26(22)35/h4-6,10-12,15,17-18,23,31-32,34,36-37H,7-9H2,1-3H3,(H,29,30)
InChIKey
STAZCZIPHWGTBD-UHFFFAOYSA-N
Compound name
N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.19698 226.0
[M+Na]+ 580.17892 229.9
[M-H]- 556.18242 228.5
[M+NH4]+ 575.22352 230.1
[M+K]+ 596.15286 230.5
[M+H-H2O]+ 540.18696 217.3
[M+HCOO]- 602.18790 228.2
[M+CH3COO]- 616.20355 256.3
[M+Na-2H]- 578.16437 224.5
[M]+ 557.18915 227.6
[M]- 557.19025 227.6
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.