CID 21635794

Malformin c

Structural Information

Molecular Formula
C23H39N5O5S2
SMILES
CC(C)C[C@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)C(C)C)NC2=O
InChI
InChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m0/s1
InChIKey
TZODYIWCRGWHQB-TZNCUMHOSA-N
Compound name
(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

529.23926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24654 193.5
[M+Na]+ 552.22848 195.4
[M-H]- 528.23198 187.5
[M+NH4]+ 547.27308 192.2
[M+K]+ 568.20242 193.2
[M+H-H2O]+ 512.23652 192.0
[M+HCOO]- 574.23746 186.3
[M+CH3COO]- 588.25311 244.1
[M+Na-2H]- 550.21393 186.2
[M]+ 529.23871 189.1
[M]- 529.23981 189.1
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.