CID 44356648

Tnf-alpha

Structural Information

Molecular Formula
C27H50N10O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C27H50N10O10/c1-14(2)10-17(24(44)37-19(13-38)26(46)47)36-23(43)16(7-5-9-32-27(30)31)35-25(45)18(11-21(40)41)34-20(39)12-33-22(42)15(29)6-3-4-8-28/h14-19,38H,3-13,28-29H2,1-2H3,(H,33,42)(H,34,39)(H,35,45)(H,36,43)(H,37,44)(H,40,41)(H,46,47)(H4,30,31,32)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
MZOFCQQQCNRIBI-VMXHOPILSA-N
Compound name
(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

145240
References

26702
Patents

674.37115 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37843 248.6
[M+Na]+ 697.36037 242.5
[M-H]- 673.36387 250.2
[M+NH4]+ 692.40497 249.2
[M+K]+ 713.33431 245.0
[M+H-H2O]+ 657.36841 228.5
[M+HCOO]- 719.36935 250.0
[M+CH3COO]- 733.38500 298.8
[M+Na-2H]- 695.34582 289.9
[M]+ 674.37060 279.7
[M]- 674.37170 279.7
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

patents stripe