CID 3085159

Azetomicin i

Structural Information

Molecular Formula
C61H84N12O16
SMILES
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C
InChI
InChI=1S/C61H84N12O16/c1-26(2)41-58(83)72-22-17-18-35(72)56(81)68(13)24-37(74)70(15)47(28(5)6)60(85)87-32(11)43(54(79)64-41)66-52(77)34-20-19-30(9)50-45(34)63-46-39(40(62)49(76)31(10)51(46)89-50)53(78)67-44-33(12)88-61(86)48(29(7)8)71(16)38(75)25-69(14)57(82)36-21-23-73(36)59(84)42(27(3)4)65-55(44)80/h19-20,26-29,32-33,35-36,41-44,47-48H,17-18,21-25,62H2,1-16H3,(H,64,79)(H,65,80)(H,66,77)(H,67,78)/t32-,33-,35+,36+,41-,42+,43+,44+,47+,48+/m1/s1
InChIKey
BVPWSRPVKLEVKE-YYPSEWRFSA-N
Compound name
2-amino-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3S,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.2.0]octadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1240.6128 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.6201 349.4
[M+Na]+ 1263.6020 352.0
[M-H]- 1239.6055 341.5
[M+NH4]+ 1258.6466 346.7
[M+K]+ 1279.5760 325.4
[M+H-H2O]+ 1223.6101 324.6
[M+HCOO]- 1285.6110 345.8
[M+CH3COO]- 1299.6267 346.6
[M+Na-2H]- 1261.5875 355.9
[M]+ 1240.6123 363.5
[M]- 1240.6133 363.5
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

patents stripe