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

1
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

patents stripe