CID 163116217

Pembamide

Structural Information

Molecular Formula
C46H86N8O9
SMILES
CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)N(C)C(=O)C(C)N
InChI
InChI=1S/C46H86N8O9/c1-21-28(12)33(49-40(56)34(25(6)7)50(16)41(57)31(15)47)42(58)52(18)36(27(10)11)43(59)53(19)38(30(14)23-3)45(61)54(20)37(29(13)22-2)44(60)51(17)35(26(8)9)39(55)48-32(24(4)5)46(62)63/h24-38H,21-23,47H2,1-20H3,(H,48,55)(H,49,56)(H,62,63)
InChIKey
ZKZOWKZRKLXMAA-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[[2-[[2-[2-aminopropanoyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.6518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.65908 311.5
[M+Na]+ 917.64102 307.2
[M-H]- 893.64452 324.6
[M+NH4]+ 912.68562 315.7
[M+K]+ 933.61496 296.6
[M+H-H2O]+ 877.64906 290.4
[M+HCOO]- 939.65000 315.1
[M+CH3COO]- 953.66565 340.9
[M+Na-2H]- 915.62647 357.7
[M]+ 894.65125 367.5
[M]- 894.65235 367.5
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.