CID 4369319

Graecunin d

Structural Information

Molecular Formula
C48H63N11O18
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CN)O
InChI
InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1
InChIKey
YYYJTUAEGPSBSQ-GZCAAYOFSA-N
Compound name
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[2-[[(2S,3R)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1081.4353 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.4426 317.7
[M+Na]+ 1104.4245 308.7
[M-H]- 1080.4280 324.6
[M+NH4]+ 1099.4691 317.5
[M+K]+ 1120.3985 313.0
[M+H-H2O]+ 1064.4326 289.8
[M+HCOO]- 1126.4335 316.2
[M+CH3COO]- 1140.4492 317.4
[M+Na-2H]- 1102.4100 349.4
[M]+ 1081.4348 344.1
[M]- 1081.4358 344.1
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.