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]+ 895.659076 311.5
[M+Na]+ 917.641018 307.2
[M-H]- 893.644524 324.6
[M+NH4]+ 912.685623 315.7
[M+K]+ 933.614958 296.6
[M+H-H2O]+ 877.649060 290.4
[M+HCOO]- 939.650001 315.1
[M+CH3COO]- 953.665651 340.9
[M+Na-2H]- 915.626466 357.7
[M]+ 894.65125142 367.5
[M]- 894.65234858 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.