CID 174335

Sulfurmycin d

Structural Information

Molecular Formula
C31H35NO11
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(CC(=O)C)O)N(C)C)O
InChI
InChI=1S/C31H35NO11/c1-13(33)11-31(40)12-20(43-21-10-18(32(3)4)26(35)14(2)42-21)23-16(25(31)30(39)41-5)9-17-24(29(23)38)28(37)22-15(27(17)36)7-6-8-19(22)34/h6-9,14,18,20-21,25-26,34-35,38,40H,10-12H2,1-5H3/t14-,18-,20-,21-,25-,26+,31+/m0/s1
InChIKey
YPHXBUMJGHZUMJ-UCPUWLPESA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

597.221 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.22828 234.7
[M+Na]+ 620.21022 237.6
[M-H]- 596.21372 239.0
[M+NH4]+ 615.25482 238.1
[M+K]+ 636.18416 240.0
[M+H-H2O]+ 580.21826 225.9
[M+HCOO]- 642.21920 236.9
[M+CH3COO]- 656.23485 268.7
[M+Na-2H]- 618.19567 230.7
[M]+ 597.22045 238.3
[M]- 597.22155 238.3
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