CID 46197156

Microcyclamide gl546a

Structural Information

Molecular Formula
C23H26N6O6S2
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC(=O)O
InChI
InChI=1S/C23H26N6O6S2/c1-5-9(2)16-23-27-14(8-37-23)19(33)25-12(6-15(30)31)22-26-13(7-36-22)18(32)24-10(3)21-29-17(11(4)35-21)20(34)28-16/h7-10,12,16H,5-6H2,1-4H3,(H,24,32)(H,25,33)(H,28,34)(H,30,31)/t9-,10-,12+,16-/m0/s1
InChIKey
SWMDBTHOKJGFQB-XQDRIVNHSA-N
Compound name
2-[(4S,11S,18R)-11-[(2S)-butan-2-yl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1355 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14278 218.2
[M+Na]+ 569.12472 227.0
[M-H]- 545.12822 212.5
[M+NH4]+ 564.16932 221.2
[M+K]+ 585.09866 225.0
[M+H-H2O]+ 529.13276 222.6
[M+HCOO]- 591.13370 212.8
[M+CH3COO]- 605.14935 222.0
[M+Na-2H]- 567.11017 211.8
[M]+ 546.13495 223.7
[M]- 546.13605 223.7
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

No patent data available for this compound.