CID 46197154

Microcyclamide gl614a

Structural Information

Molecular Formula
C26H30N8O6S2
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)CC5C(=O)NC(=O)N5C
InChI
InChI=1S/C26H30N8O6S2/c1-6-10(2)17-25-30-15(9-42-25)20(36)28-13(7-16-21(37)33-26(39)34(16)5)24-29-14(8-41-24)19(35)27-11(3)23-32-18(12(4)40-23)22(38)31-17/h8-11,13,16-17H,6-7H2,1-5H3,(H,27,35)(H,28,36)(H,31,38)(H,33,37,39)/t10-,11-,13-,16?,17-/m0/s1
InChIKey
YMVUMOCTCMIYEH-YQNZXUTESA-N
Compound name
(4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-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)-hexaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

614.173 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.18028 231.2
[M+Na]+ 637.16222 240.4
[M-H]- 613.16572 228.4
[M+NH4]+ 632.20682 231.5
[M+K]+ 653.13616 238.4
[M+H-H2O]+ 597.17026 237.1
[M+HCOO]- 659.17120 224.3
[M+CH3COO]- 673.18685 234.1
[M+Na-2H]- 635.14767 210.6
[M]+ 614.17245 236.2
[M]- 614.17355 236.2
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