CID 21776920

(11s,14s)-14-(1-hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

Structural Information

Molecular Formula
C22H30N6O5S2
SMILES
CC1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)O)CC(C)C)C
InChI
InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10?,11?,12?,13-,16-/m0/s1
InChIKey
NPBPDQUTCNAUEW-XHPPBCIXSA-N
Compound name
(11S,14S)-14-(1-hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.17194 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.17922 216.9
[M+Na]+ 545.16116 224.0
[M-H]- 521.16466 207.8
[M+NH4]+ 540.20576 217.9
[M+K]+ 561.13510 218.4
[M+H-H2O]+ 505.16920 219.0
[M+HCOO]- 567.17014 208.5
[M+CH3COO]- 581.18579 219.0
[M+Na-2H]- 543.14661 208.6
[M]+ 522.17139 215.3
[M]- 522.17249 215.3
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.