CID 3010311

Asp-(d)gla-leu-ile-cha-(d,l)alg-(coconh)-tyr(och3)-oh

Structural Information

Molecular Formula
C48H69N7O17
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC=C)C(=O)C(=O)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C48H69N7O17/c1-7-12-31(38(58)39(59)45(65)54-35(48(70)71)21-27-15-17-28(72-6)18-16-27)50-41(61)33(20-26-13-10-9-11-14-26)53-44(64)37(25(5)8-2)55-43(63)32(19-24(3)4)52-42(62)34(22-29(46(66)67)47(68)69)51-40(60)30(49)23-36(56)57/h7,15-18,24-26,29-35,37H,1,8-14,19-23,49H2,2-6H3,(H,50,61)(H,51,60)(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,56,57)(H,66,67)(H,68,69)(H,70,71)/t25-,30-,31?,32-,33-,34+,35-,37-/m0/s1
InChIKey
SJTLDGXBDDJJPA-JKSOHAQVSA-N
Compound name
2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1015.475 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4823 306.9
[M+Na]+ 1038.4642 297.7
[M-H]- 1014.4677 316.1
[M+NH4]+ 1033.5088 307.4
[M+K]+ 1054.4382 293.7
[M+H-H2O]+ 998.47226 281.0
[M+HCOO]- 1060.4732 307.0
[M+CH3COO]- 1074.4889 308.7
[M+Na-2H]- 1036.4497 348.6
[M]+ 1015.4745 338.4
[M]- 1015.4755 338.4
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.