CID 46881335

Bisnicalaterine a

Structural Information

Molecular Formula
C42H50N4O5
SMILES
C/C=C\1/CN([C@H]2CC3=C([C@@H](C[C@H]1[C@@H]2C(=O)OC)N4C5=CC=CC=C5C6=C4[C@@H](C[C@H]\7[C@@H]([C@H](C6)N(C/C7=C/C)C)C(=O)OC)O)NC8=CC=CC=C38)C
InChI
InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28-,33+,34+,35-,36-,37+,38+/m1/s1
InChIKey
TYYBJRHYBIULFL-STVOPARKSA-N
Compound name
methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

690.3781 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.38538 151.9
[M+Na]+ 713.36732 152.4
[M-H]- 689.37082 151.8
[M+NH4]+ 708.41192 151.8
[M+K]+ 729.34126 152.0
[M+H-H2O]+ 673.37536 150.1
[M+HCOO]- 735.37630 150.9
[M+CH3COO]- 749.39195 150.3
[M+Na-2H]- 711.35277 148.2
[M]+ 690.37755 151.2
[M]- 690.37865 151.2
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