CID 10865023

Guineamide a

Structural Information

Molecular Formula
C31H43N5O6S
SMILES
CC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)C(C)C)C)C)C
InChI
InChI=1S/C31H43N5O6S/c1-9-22-18(4)31(41)42-20(6)29(39)36(8)25(17(2)3)30(40)35(7)24(15-21-13-11-10-12-14-21)27(38)32-19(5)28-34-23(16-43-28)26(37)33-22/h10-14,16-20,22,24-25H,9,15H2,1-8H3,(H,32,38)(H,33,37)/t18-,19-,20-,22+,24-,25-/m0/s1
InChIKey
GPTJWGYTFCSLIR-CMDJPLBESA-N
Compound name
(2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-2,6,9,11,14-pentamethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

613.2934 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.30068 249.4
[M+Na]+ 636.28262 255.5
[M-H]- 612.28612 248.3
[M+NH4]+ 631.32722 244.2
[M+K]+ 652.25656 250.2
[M+H-H2O]+ 596.29066 246.2
[M+HCOO]- 658.29160 245.4
[M+CH3COO]- 672.30725 256.7
[M+Na-2H]- 634.26807 235.4
[M]+ 613.29285 248.2
[M]- 613.29395 248.2
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