CID 139588306

Wollamide a

Structural Information

Molecular Formula
C38H59N9O7
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CCCN)CC(=O)N
InChI
InChI=1S/C38H59N9O7/c1-7-22(6)32-38(54)46-30(18-31(40)48)36(52)42-26(13-10-14-39)33(49)45-29(17-23-19-41-25-12-9-8-11-24(23)25)35(51)43-27(15-20(2)3)34(50)44-28(16-21(4)5)37(53)47-32/h8-9,11-12,19-22,26-30,32,41H,7,10,13-18,39H2,1-6H3,(H2,40,48)(H,42,52)(H,43,51)(H,44,50)(H,45,49)(H,46,54)(H,47,53)/t22-,26-,27+,28-,29+,30+,32+/m1/s1
InChIKey
JWGCPEABTDQERH-NGYXRNFPSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-17-[(2R)-butan-2-yl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

753.45374 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.46102 277.6
[M+Na]+ 776.44296 280.5
[M-H]- 752.44646 265.4
[M+NH4]+ 771.48756 274.3
[M+K]+ 792.41690 262.3
[M+H-H2O]+ 736.45100 247.3
[M+HCOO]- 798.45194 275.0
[M+CH3COO]- 812.46759 277.9
[M+Na-2H]- 774.42841 278.4
[M]+ 753.45319 288.7
[M]- 753.45429 288.7
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.