CID 6454959

64762-96-5

Structural Information

Molecular Formula
C41H68N6O14
SMILES
CCOC(=O)C(C(=O)C)C(=O)NCCCCCCNC(=O)N(CCCCCCNC(=O)C(C(=O)C)C(=O)OCC)C(=O)NCCCCCCNC(=O)C(C(=O)C)C(=O)OCC
InChI
InChI=1S/C41H68N6O14/c1-7-59-37(54)31(28(4)48)34(51)42-22-16-10-12-19-25-45-40(57)47(27-21-15-14-18-24-44-36(53)33(30(6)50)39(56)61-9-3)41(58)46-26-20-13-11-17-23-43-35(52)32(29(5)49)38(55)60-8-2/h31-33H,7-27H2,1-6H3,(H,42,51)(H,43,52)(H,44,53)(H,45,57)(H,46,58)
InChIKey
QBVHDXKWFUUQRE-UHFFFAOYSA-N
Compound name
ethyl 2-[6-[[6-[(2-ethoxycarbonyl-3-oxobutanoyl)amino]hexyl-[6-[(2-ethoxycarbonyl-3-oxobutanoyl)amino]hexylcarbamoyl]carbamoyl]amino]hexylcarbamoyl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.4794 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.486676 286.7
[M+Na]+ 891.468618 303.5
[M-H]- 867.472124 311.1
[M+NH4]+ 886.513223 313.8
[M+K]+ 907.442558 303.5
[M+H-H2O]+ 851.476660 290.9
[M+HCOO]- 913.477601 257.3
[M+CH3COO]- 927.493251 321.4
[M+Na-2H]- 889.454066 315.5
[M]+ 868.47885142 284.6
[M]- 868.47994858 284.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.