CID 46197258

Microcyclamide gl628

Structural Information

Molecular Formula
C27H32N8O6S2
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC(=O)N4C)OC)C5=NC(=CS5)C(=O)N[C@H](C6=NC(=C(O6)C)C(=O)N1)C
InChI
InChI=1S/C27H32N8O6S2/c1-7-11(2)17-23-30-15(10-43-23)24(38)35-16(8-27(40-6)25(35)33-26(39)34(27)5)22-29-14(9-42-22)19(36)28-12(3)21-32-18(13(4)41-21)20(37)31-17/h9-12,16-17,25H,7-8H2,1-6H3,(H,28,36)(H,31,37)(H,33,39)/t11-,12-,16-,17-,25-,27-/m0/s1
InChIKey
ZMCZEOONQQHJQK-HURATCRKSA-N
Compound name
(2S,4S,8S,15S,22S)-15-[(2S)-butan-2-yl]-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.1886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.19588 226.8
[M+Na]+ 651.17782 236.7
[M-H]- 627.18132 224.9
[M+NH4]+ 646.22242 232.8
[M+K]+ 667.15176 237.8
[M+H-H2O]+ 611.18586 234.9
[M+HCOO]- 673.18680 220.7
[M+CH3COO]- 687.20245 230.8
[M+Na-2H]- 649.16327 204.7
[M]+ 628.18805 234.9
[M]- 628.18915 234.9
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.