CID 156582978

Heptavalinamide a

Structural Information

Molecular Formula
C58H99N9O10
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C58H99N9O10/c1-33(2)43(59(15)16)51(69)66(23)49(39(13)14)57(75)67-31-27-30-41(67)50(68)61(18)45(35(5)6)53(71)63(20)47(37(9)10)55(73)65(22)48(38(11)12)56(74)64(21)46(36(7)8)54(72)62(19)44(34(3)4)52(70)60(17)42(58(76)77)32-40-28-25-24-26-29-40/h24-26,28-29,33-39,41-49H,27,30-32H2,1-23H3,(H,76,77)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
DPRGAQAMXDFJHM-IAUAMBRNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1081.7515 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.7588 344.2
[M+Na]+ 1104.7407 340.2
[M-H]- 1080.7442 359.9
[M+NH4]+ 1099.7853 348.9
[M+K]+ 1120.7147 328.7
[M+H-H2O]+ 1064.7488 320.5
[M+HCOO]- 1126.7497 347.4
[M+CH3COO]- 1140.7654 363.5
[M+Na-2H]- 1102.7262 387.1
[M]+ 1081.7510 404.8
[M]- 1081.7520 404.8
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.