CID 6481131

Manadomanzamine a

Structural Information

Molecular Formula
C39H54N4O2
SMILES
CC(=O)C[C@H]1C[C@H]2[C@H]([C@H]3N1CCC4=C3NC5=CC=CC=C45)[C@@H](C67CC/C=C\CCCCN6CC28[C@H]7N9C8CCCCCCC9)O
InChI
InChI=1S/C39H54N4O2/c1-26(44)23-27-24-30-33(35-34-29(18-22-42(27)35)28-15-10-11-16-31(28)40-34)36(45)39-19-12-6-2-3-7-13-20-41(39)25-38(30)32-17-9-5-4-8-14-21-43(32)37(38)39/h2,6,10-11,15-16,27,30,32-33,35-37,40,45H,3-5,7-9,12-14,17-25H2,1H3/b6-2-/t27-,30-,32?,33+,35+,36-,37+,38?,39?/m0/s1
InChIKey
MNAYPFPXJFJFQO-XHOWMXNLSA-N
Compound name
1-[(2S,4R,17R,18R,19S,21R,37Z)-19-hydroxy-5,15,22,32-tetrazanonacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32.022,30]tetraconta-8(16),9,11,13,37-pentaen-4-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

610.4247 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.43198 193.1
[M+Na]+ 633.41392 194.7
[M-H]- 609.41742 193.1
[M+NH4]+ 628.45852 193.3
[M+K]+ 649.38786 193.2
[M+H-H2O]+ 593.42196 185.7
[M+HCOO]- 655.42290 194.0
[M+CH3COO]- 669.43855 194.6
[M+Na-2H]- 631.39937 195.6
[M]+ 610.42415 193.5
[M]- 610.42525 193.5
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