CID 14844814

Baumycin c1

Structural Information

Molecular Formula
C28H29NO11
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC=O)O
InChI
InChI=1S/C28H29NO11/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/h4-6,10-11,15,17-18,23,32,34,36-37H,7-9H2,1-3H3,(H,29,30)/t11-,15-,17-,18-,23+,28-/m0/s1
InChIKey
AQFSEUJDYAJBPS-RWNSZTQCSA-N
Compound name
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1741 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.18138 224.3
[M+Na]+ 578.16332 228.9
[M-H]- 554.16682 228.0
[M+NH4]+ 573.20792 228.9
[M+K]+ 594.13726 229.4
[M+H-H2O]+ 538.17136 215.3
[M+HCOO]- 600.17230 228.1
[M+CH3COO]- 614.18795 257.4
[M+Na-2H]- 576.14877 223.2
[M]+ 555.17355 226.7
[M]- 555.17465 226.7
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.