CID 46197259

Microcyclamide gl614c

Structural Information

Molecular Formula
C26H30N8O6S2
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC(=O)N4C)O)C5=NC(=CS5)C(=O)N[C@H](C6=NC(=C(O6)C)C(=O)N1)C
InChI
InChI=1S/C26H30N8O6S2/c1-6-10(2)16-22-29-14(9-42-22)23(37)34-15(7-26(39)24(34)32-25(38)33(26)5)21-28-13(8-41-21)18(35)27-11(3)20-31-17(12(4)40-20)19(36)30-16/h8-11,15-16,24,39H,6-7H2,1-5H3,(H,27,35)(H,30,36)(H,32,38)/t10-,11-,15-,16-,24-,26-/m0/s1
InChIKey
ILKKLNFJSSYIIX-KBCIWZPCSA-N
Compound name
(2S,4S,8S,15S,22S)-15-[(2S)-butan-2-yl]-4-hydroxy-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

614.173 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.18028 222.2
[M+Na]+ 637.16222 232.0
[M-H]- 613.16572 213.8
[M+NH4]+ 632.20682 223.1
[M+K]+ 653.13616 225.7
[M+H-H2O]+ 597.17026 204.7
[M+HCOO]- 659.17120 224.8
[M+CH3COO]- 673.18685 228.5
[M+Na-2H]- 635.14767 203.0
[M]+ 614.17245 233.4
[M]- 614.17355 233.4
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.