CID 133065670

Bottromycin a hydrazide

Structural Information

Molecular Formula
C41H62N10O6S
SMILES
C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=NCC2=O)N[C@H](C(=O)N[C@H]([C@@H](C)C3=CC=CC=C3)C(=O)N[C@@H](CC(=O)NN)C4=NC=CS4)C(C)(C)C)C(C)(C)C)C(C)C
InChI
InChI=1S/C41H62N10O6S/c1-22(2)29-35(54)49-32(40(5,6)7)34(44-21-28(53)51-18-16-23(3)31(51)37(56)46-29)48-33(41(8,9)10)38(57)47-30(24(4)25-14-12-11-13-15-25)36(55)45-26(20-27(52)50-42)39-43-17-19-58-39/h11-15,17,19,22-24,26,29-33H,16,18,20-21,42H2,1-10H3,(H,44,48)(H,45,55)(H,46,56)(H,47,57)(H,49,54)(H,50,52)/t23-,24+,26+,29+,30-,31+,32-,33-/m1/s1
InChIKey
MXJRDMDTCKCBSY-HKENLTQOSA-N
Compound name
(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-N-[(2R,3S)-1-[[(1S)-3-hydrazinyl-3-oxo-1-(1,3-thiazol-2-yl)propyl]amino]-1-oxo-3-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.45746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.46474 291.0
[M+Na]+ 845.44668 297.4
[M-H]- 821.45018 288.3
[M+NH4]+ 840.49128 292.6
[M+K]+ 861.42062 283.4
[M+H-H2O]+ 805.45472 262.0
[M+HCOO]- 867.45566 292.6
[M+CH3COO]- 881.47131 294.9
[M+Na-2H]- 843.43213 302.6
[M]+ 822.45691 324.0
[M]- 822.45801 324.0
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.