CID 10417379

Chetomin

Structural Information

Molecular Formula
C31H30N6O6S4
SMILES
CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO
InChI
InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1
InChIKey
ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
Compound name
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

74
Patents

710.11096 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.11824 182.2
[M+Na]+ 733.10018 184.0
[M-H]- 709.10368 168.6
[M+NH4]+ 728.14478 193.5
[M+K]+ 749.07412 184.5
[M+H-H2O]+ 693.10822 179.2
[M+HCOO]- 755.10916 159.9
[M+CH3COO]- 769.12481 240.3
[M+Na-2H]- 731.08563 226.8
[M]+ 710.11041 251.9
[M]- 710.11151 251.9
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

patents stripe