CID 9985981

Cirramycin a1

Structural Information

Molecular Formula
C31H51NO10
SMILES
CC[C@@H]1[C@H]([C@H]2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C)O)CC=O)C)C)C
InChI
InChI=1S/C31H51NO10/c1-9-23-18(4)29-31(6,42-29)12-10-21(34)16(2)14-20(11-13-33)28(17(3)22(35)15-24(36)40-23)41-30-27(38)25(32(7)8)26(37)19(5)39-30/h10,12-13,16-20,22-23,25-30,35,37-38H,9,11,14-15H2,1-8H3/b12-10+/t16-,17+,18-,19-,20+,22-,23-,25+,26-,27-,28-,29+,30+,31+/m1/s1
InChIKey
PYLRKBRNWXMGSG-MDYHIPEWSA-N
Compound name
2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

597.3513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.35858 234.4
[M+Na]+ 620.34052 239.3
[M-H]- 596.34402 240.4
[M+NH4]+ 615.38512 229.4
[M+K]+ 636.31446 241.8
[M+H-H2O]+ 580.34856 234.4
[M+HCOO]- 642.34950 236.6
[M+CH3COO]- 656.36515 262.7
[M+Na-2H]- 618.32597 226.9
[M]+ 597.35075 239.7
[M]- 597.35185 239.7
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