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

714
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

literature stripe

Patent stripe

patents stripe