CID 3071987

Benanomicin a 4'''-sulfate

Structural Information

Molecular Formula
C39H41NO22S
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C39H41NO22S/c1-10-5-17-23(30(47)20(10)36(51)40-11(2)37(52)53)22-15(8-16-24(31(22)48)27(44)14-6-13(57-4)7-18(41)21(14)26(16)43)28(45)34(17)60-39-33(50)35(25(42)12(3)59-39)61-38-32(49)29(46)19(9-58-38)62-63(54,55)56/h5-8,11-12,19,25,28-29,32-35,38-39,41-42,45-50H,9H2,1-4H3,(H,40,51)(H,52,53)(H,54,55,56)
InChIKey
HCKSYGQAYLUIBA-UHFFFAOYSA-N
Compound name
2-[[5-[4-(3,4-dihydroxy-5-sulfooxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

907.1841 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.19138 287.8
[M+Na]+ 930.17332 292.4
[M-H]- 906.17682 288.6
[M+NH4]+ 925.21792 290.8
[M+K]+ 946.14726 285.3
[M+H-H2O]+ 890.18136 281.5
[M+HCOO]- 952.18230 291.5
[M+CH3COO]- 966.19795 294.2
[M+Na-2H]- 928.15877 313.1
[M]+ 907.18355 306.1
[M]- 907.18465 306.1
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.