CID 196990

Pyrromycin

Structural Information

Molecular Formula
C30H35NO11
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI
InChI=1S/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/t12-,15-,18-,19-,24-,25+,30+/m0/s1
InChIKey
ZJBMQVPEJHVSQA-OCYVVMCSSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

486
Patents

585.221 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.22828 234.2
[M+Na]+ 608.21022 238.0
[M-H]- 584.21372 237.8
[M+NH4]+ 603.25482 237.9
[M+K]+ 624.18416 239.9
[M+H-H2O]+ 568.21826 225.5
[M+HCOO]- 630.21920 235.9
[M+CH3COO]- 644.23485 265.4
[M+Na-2H]- 606.19567 260.0
[M]+ 585.22045 237.6
[M]- 585.22155 237.6
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.