CID 484669

Bis(qitlome)-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde

Structural Information

Molecular Formula
C62H98N10O18
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C62H98N10O18/c1-13-35(7)51(57(81)71-53(37(9)73)59(83)67-45(29-33(3)4)61(85)87-11)69-55(79)43(23-25-47(63)75)65-49(77)17-15-27-89-41-21-19-39-20-22-42(32-40(39)31-41)90-28-16-18-50(78)66-44(24-26-48(64)76)56(80)70-52(36(8)14-2)58(82)72-54(38(10)74)60(84)68-46(30-34(5)6)62(86)88-12/h19-22,31-38,43-46,51-54,73-74H,13-18,23-30H2,1-12H3,(H2,63,75)(H2,64,76)(H,65,77)(H,66,78)(H,67,83)(H,68,84)(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t35-,36-,37+,38+,43-,44-,45-,46-,51-,52-,53-,54-/m0/s1
InChIKey
UAGMMVMSKWXABJ-TUIUQPFHSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[4-[7-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1270.706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1271.7133 361.1
[M+Na]+ 1293.6952 349.6
[M-H]- 1269.6987 371.7
[M+NH4]+ 1288.7398 360.6
[M+K]+ 1309.6692 345.5
[M+H-H2O]+ 1253.7033 333.8
[M+HCOO]- 1315.7042 358.7
[M+CH3COO]- 1329.7199 358.8
[M+Na-2H]- 1291.6807 405.8
[M]+ 1270.7055 388.8
[M]- 1270.7065 388.8
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.