CID 3010312

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

Structural Information

Molecular Formula
C48H71N7O17
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC=C)C(=O)C(C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)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/C48H71N7O17/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/h7,15-18,24-26,29-35,37,39,59H,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-,39?/m0/s1
InChIKey
IKYCUIURZHPNSX-RHMYHTLTSA-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]-6-hydroxy-5,7-dioxohept-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

1017.49066 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.4979 307.2
[M+Na]+ 1040.4799 297.9
[M-H]- 1016.4834 316.3
[M+NH4]+ 1035.5245 307.7
[M+K]+ 1056.4538 294.6
[M+H-H2O]+ 1000.4879 281.3
[M+HCOO]- 1062.4889 307.2
[M+CH3COO]- 1076.5045 308.9
[M+Na-2H]- 1038.4653 349.0
[M]+ 1017.4901 337.9
[M]- 1017.4912 337.9
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

No patent data available for this compound.