CID 155802434

Dtxsid601319543

Structural Information

Molecular Formula
C63H110N14O19
SMILES
CCCCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(C)C)C(C)O)C(C(=O)N)O)C(C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C
InChI
InChI=1S/C63H110N14O19/c1-16-18-19-20-22-36-53(86)70-41(29(5)6)56(89)74-44(48(81)30(7)8)58(91)66-33(12)52(85)73-45(49(82)31(9)10)59(92)68-37(24-25-40(64)80)62(95)76(15)47(32(11)17-2)61(94)75-46(50(83)51(65)84)60(93)72-43(35(14)79)63(96)77-26-21-23-39(77)55(88)69-38(27-28(3)4)54(87)71-42(34(13)78)57(90)67-36/h28-39,41-50,78-79,81-83H,16-27H2,1-15H3,(H2,64,80)(H2,65,84)(H,66,91)(H,67,90)(H,68,92)(H,69,88)(H,70,86)(H,71,87)(H,72,93)(H,73,85)(H,74,89)(H,75,94)
InChIKey
YAHAJTYFWXJYRD-UHFFFAOYSA-N
Compound name
3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-27-hexyl-3,30-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1366.8071 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.8144 342.3
[M+Na]+ 1389.7963 336.7
[M-H]- 1365.7998 332.7
[M+NH4]+ 1384.8409 335.2
[M+K]+ 1405.7703 315.1
[M+H-H2O]+ 1349.8044 307.5
[M+HCOO]- 1411.8053 334.2
[M+CH3COO]- 1425.8210 335.0
[M+Na-2H]- 1387.7818 344.5
[M]+ 1366.8066 337.8
[M]- 1366.8076 337.8
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.