CID 3612

Anti-inflammatory peptide 2

Structural Information

Molecular Formula
C46H77N13O15S
SMILES
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N
InChI
InChI=1S/C46H77N13O15S/c1-22(2)14-29(41(68)56-32(19-36(63)64)44(71)58-33(46(73)74)15-23(3)4)57-45(72)37(24(5)6)59-40(67)27(10-8-9-12-47)52-42(69)30(17-34(49)60)55-39(66)28(11-13-75-7)53-43(70)31(18-35(61)62)54-38(65)26(48)16-25-20-50-21-51-25/h20-24,26-33,37H,8-19,47-48H2,1-7H3,(H2,49,60)(H,50,51)(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,56,68)(H,57,72)(H,58,71)(H,59,67)(H,61,62)(H,63,64)(H,73,74)
InChIKey
MSFJEXCKZQTGKA-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

0
Patents

1083.5383 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1084.5456 330.7
[M+Na]+ 1106.5275 319.9
[M-H]- 1082.5310 337.3
[M+NH4]+ 1101.5721 330.0
[M+K]+ 1122.5015 320.5
[M+H-H2O]+ 1066.5356 304.6
[M+HCOO]- 1128.5365 328.3
[M+CH3COO]- 1142.5522 329.0
[M+Na-2H]- 1104.5130 368.8
[M]+ 1083.5378 361.0
[M]- 1083.5388 361.0
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