CID 122368192

Microseiramide

Structural Information

Molecular Formula
C37H56N8O9
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)C(C)C)CC3=CC=CC=C3)C(C)C)CO
InChI
InChI=1S/C37H56N8O9/c1-7-21(6)30-36(53)41-25(18-46)33(50)43-29(20(4)5)37(54)45-15-11-14-26(45)34(51)39-23(16-22-12-9-8-10-13-22)31(48)42-28(19(2)3)35(52)40-24(17-27(38)47)32(49)44-30/h8-10,12-13,19-21,23-26,28-30,46H,7,11,14-18H2,1-6H3,(H2,38,47)(H,39,51)(H,40,52)(H,41,53)(H,42,48)(H,43,50)(H,44,49)/t21-,23-,24-,25-,26-,28-,29-,30-/m0/s1
InChIKey
FXQYYQRZKVKMDS-RITHUONJSA-N
Compound name
2-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-9-[(2S)-butan-2-yl]-6-(hydroxymethyl)-2,5,8,11,14,17,20-heptaoxo-3,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.41705 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.42433 271.1
[M+Na]+ 779.40627 272.7
[M-H]- 755.40977 258.7
[M+NH4]+ 774.45087 267.1
[M+K]+ 795.38021 253.6
[M+H-H2O]+ 739.41431 240.1
[M+HCOO]- 801.41525 268.0
[M+CH3COO]- 815.43090 271.1
[M+Na-2H]- 777.39172 270.2
[M]+ 756.41650 276.6
[M]- 756.41760 276.6
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.