CID 3085284

Nonathymulin

Structural Information

Molecular Formula
C33H54N12O15
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
LIFNDDBLJFPEAN-BPSSIEEOSA-N
Compound name
(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

607
References

2176
Patents

858.3832 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.39048 271.9
[M+Na]+ 881.37242 260.5
[M-H]- 857.37592 274.4
[M+NH4]+ 876.41702 270.3
[M+K]+ 897.34636 267.2
[M+H-H2O]+ 841.38046 248.2
[M+HCOO]- 903.38140 270.2
[M+CH3COO]- 917.39705 272.6
[M+Na-2H]- 879.35787 309.9
[M]+ 858.38265 291.9
[M]- 858.38375 291.9
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